2-Hydroxy-3-(2-methoxyphenoxy)propyl carbamate

Introduction

CAS No. :	532-03-6	MDL No. :	MFCD00057662
Formula :	C11H15NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	241.24	Pubchem ID :	-
Synonyms :	AHR 85;NSC 170960	Chemical Name :	2-Hydroxy-3-(2-methoxyphenoxy)propyl carbamate

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	59.39
TPSA :	91.01 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) :	-7.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.92
Log Po/w (XLOGP3) :	0.61
Log Po/w (WLOGP) :	0.53
Log Po/w (MLOGP) :	0.15
Log Po/w (SILICOS-IT) :	0.41
Consensus Log Po/w :	0.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.52
Solubility :	7.3 mg/ml ; 0.0303 mol/l
Class :	Very soluble
Log S (Ali) :	-2.1
Solubility :	1.94 mg/ml ; 0.00803 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.89
Solubility :	3.14 mg/ml ; 0.013 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.63

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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