(1S)-1-(2-chlorophenyl)ethane-1,2-diol

Introduction

CAS No. :	133082-13-0	MDL No. :	MFCD01863241
Formula :	C8H9ClO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YGOPULMDEZVJGI-MRVPVSSYSA-N
M.W :	172.61	Pubchem ID :	2733674
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	43.55
TPSA :	40.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.68
Log Po/w (XLOGP3) :	1.17
Log Po/w (WLOGP) :	1.04
Log Po/w (MLOGP) :	1.53
Log Po/w (SILICOS-IT) :	1.85
Consensus Log Po/w :	1.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.92
Solubility :	2.08 mg/ml ; 0.0121 mol/l
Class :	Very soluble
Log S (Ali) :	-1.61
Solubility :	4.19 mg/ml ; 0.0243 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.31
Solubility :	0.842 mg/ml ; 0.00488 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.87

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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