Methyl carbamate

Introduction

CAS No. :	598-55-0	MDL No. :	MFCD00007964
Formula :	C2H5NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GTCAXTIRRLKXRU-UHFFFAOYSA-N
M.W :	75.07	Pubchem ID :	11722
Synonyms :

Physicochemical Properties

Num. heavy atoms :	5
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	16.11
TPSA :	52.32 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) :	-7.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.91
Log Po/w (XLOGP3) :	-0.66
Log Po/w (WLOGP) :	-0.29
Log Po/w (MLOGP) :	-0.96
Log Po/w (SILICOS-IT) :	-0.9
Consensus Log Po/w :	-0.38

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.18
Solubility :	113.0 mg/ml ; 1.5 mol/l
Class :	Highly soluble
Log S (Ali) :	0.03
Solubility :	81.4 mg/ml ; 1.08 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.53
Solubility :	257.0 mg/ml ; 3.42 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.18

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P201-P202-P264-P280-P305+P351+P338-P312-P337+P313-P405-P501	UN#:	N/A
Hazard Statements:	H302+H312-H319-H351	Packing Group:	N/A
GHS Pictogram:

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