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[ CAS No. 136735-95-0 ] {[proInfo.proName]}

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Chemical Structure| 136735-95-0
Chemical Structure| 136735-95-0
Structure of 136735-95-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 136735-95-0 ]

CAS No. :136735-95-0 MDL No. :MFCD00142322
Formula : C18H28P2 Boiling Point : -
Linear Structure Formula :- InChI Key :AJNZWRKTWQLAJK-VGWMRTNUSA-N
M.W : 306.36 Pubchem ID :2734553
Synonyms :
Chemical Name :1,2-Bis((2S,5S)-2,5-dimethylphospholan-1-yl)benzene

Calculated chemistry of [ 136735-95-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.67
Num. rotatable bonds : 2
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 97.23
TPSA : 27.18 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.9
Log Po/w (XLOGP3) : 3.77
Log Po/w (WLOGP) : 5.04
Log Po/w (MLOGP) : 5.26
Log Po/w (SILICOS-IT) : 6.42
Consensus Log Po/w : 4.88

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.2
Solubility : 0.0191 mg/ml ; 0.0000624 mol/l
Class : Moderately soluble
Log S (Ali) : -4.03
Solubility : 0.0283 mg/ml ; 0.0000924 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.45
Solubility : 0.00109 mg/ml ; 0.00000356 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 5.58

Safety of [ 136735-95-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:
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A521843[ 147253-67-6 ]

1,2-Bis((2R,5R)-2,5-dimethylphospholan-1-yl)benzene

Reason: Optical isomers

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