N-(2-(Hydroxymethyl)phenyl)acetamide

Introduction

CAS No. :	20939-77-9	MDL No. :	MFCD14648693
Formula :	C9H11NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RQJHQXMAFMCVHL-UHFFFAOYSA-N
M.W :	165.19	Pubchem ID :	339292
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	46.88
TPSA :	49.33 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) :	-7.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.06
Log Po/w (XLOGP3) :	0.15
Log Po/w (WLOGP) :	0.79
Log Po/w (MLOGP) :	0.96
Log Po/w (SILICOS-IT) :	1.23
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) :	-1.13
Solubility :	12.2 mg/ml ; 0.074 mol/l
Class :	Very soluble
Log S (Ali) :	-0.74
Solubility :	29.9 mg/ml ; 0.181 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.61
Solubility :	0.409 mg/ml ; 0.00248 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.04

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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