(S)-1-(3-Chlorophenyl)propane-1,3-diol

Introduction

CAS No. :	625095-57-0	MDL No. :	MFCD20484200
Formula :	C9H11ClO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VJGRFGFLZJIODS-VIFPVBQESA-N
M.W :	186.64	Pubchem ID :	11446776
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	48.36
TPSA :	40.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.74
Log Po/w (XLOGP3) :	1.37
Log Po/w (WLOGP) :	1.43
Log Po/w (MLOGP) :	1.83
Log Po/w (SILICOS-IT) :	2.19
Consensus Log Po/w :	1.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.03
Solubility :	1.73 mg/ml ; 0.00928 mol/l
Class :	Soluble
Log S (Ali) :	-1.82
Solubility :	2.81 mg/ml ; 0.015 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.72
Solubility :	0.354 mg/ml ; 0.0019 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:	P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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