(S)-2-Amino-2-phenylethanol

Introduction

CAS No. :	20989-17-7	MDL No. :	MFCD00064404
Formula :	C8H11NO	Boiling Point :	-
Linear Structure Formula :	H2NCH(C6H5)CH2OH	InChI Key :	IJXJGQCXFSSHNL-MRVPVSSYSA-N
M.W :	137.18	Pubchem ID :	134797
Synonyms :	(+)-Phenylglycinol	Chemical Name :	(S)-2-Amino-2-phenylethanol

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 :	40.08
TPSA :	46.25 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) :	-7.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.3
Log Po/w (XLOGP3) :	0.13
Log Po/w (WLOGP) :	0.35
Log Po/w (MLOGP) :	0.94
Log Po/w (SILICOS-IT) :	0.98
Consensus Log Po/w :	0.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.08
Solubility :	11.3 mg/ml ; 0.0823 mol/l
Class :	Very soluble
Log S (Ali) :	-0.66
Solubility :	30.2 mg/ml ; 0.22 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.89
Solubility :	1.78 mg/ml ; 0.013 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.19

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

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