(S)-1-Phenylethane-1,2-diol

Introduction

CAS No. :	25779-13-9	MDL No. :	MFCD00066256
Formula :	C8H10O2	Boiling Point :	-
Linear Structure Formula :	C6H5CH(OH)CH2OH	InChI Key :	PWMWNFMRSKOCEY-MRVPVSSYSA-N
M.W :	138.16	Pubchem ID :	643312
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
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 :	38.54
TPSA :	40.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.28
Log Po/w (XLOGP3) :	0.37
Log Po/w (WLOGP) :	0.39
Log Po/w (MLOGP) :	0.94
Log Po/w (SILICOS-IT) :	1.22
Consensus Log Po/w :	0.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.24
Solubility :	7.92 mg/ml ; 0.0573 mol/l
Class :	Very soluble
Log S (Ali) :	-0.78
Solubility :	22.7 mg/ml ; 0.164 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.67
Solubility :	2.95 mg/ml ; 0.0213 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.36

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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