Benzyl (2,2-dimethoxyethyl)carbamate

Introduction

CAS No. :	114790-39-5	MDL No. :	MFCD13184754
Formula :	C12H17NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SGVVZHZJVANCRU-UHFFFAOYSA-N
M.W :	239.27	Pubchem ID :	10800009
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.09
TPSA :	56.79 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) :	-6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.78
Log Po/w (XLOGP3) :	1.31
Log Po/w (WLOGP) :	1.38
Log Po/w (MLOGP) :	1.11
Log Po/w (SILICOS-IT) :	1.31
Consensus Log Po/w :	1.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.88
Solubility :	3.14 mg/ml ; 0.0131 mol/l
Class :	Very soluble
Log S (Ali) :	-2.1
Solubility :	1.89 mg/ml ; 0.00789 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.26
Solubility :	0.132 mg/ml ; 0.000551 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.49

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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