Benzylhydroxycarbamate

Introduction

CAS No. :	3426-71-9	MDL No. :	MFCD00010642
Formula :	C8H9NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PQBSPTAPCMSZAA-UHFFFAOYSA-N
M.W :	167.16	Pubchem ID :	18907
Synonyms :		Chemical Name :	Benzylhydroxycarbamate

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	41.42
TPSA :	58.56 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) :	1.7
Log Po/w (XLOGP3) :	1.19
Log Po/w (WLOGP) :	1.15
Log Po/w (MLOGP) :	1.15
Log Po/w (SILICOS-IT) :	0.3
Consensus Log Po/w :	1.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.73
Solubility :	3.1 mg/ml ; 0.0185 mol/l
Class :	Very soluble
Log S (Ali) :	-2.02
Solubility :	1.61 mg/ml ; 0.00964 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.96
Solubility :	1.83 mg/ml ; 0.011 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.92

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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