2-Phenylpropane-1,3-diyl dicarbamate

Introduction

CAS No. :	25451-15-4	MDL No. :	MFCD00865296
Formula :	C11H14N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WKGXYQFOCVYPAC-UHFFFAOYSA-N
M.W :	238.24	Pubchem ID :	3331
Synonyms :	W-554;ADD-03055;Taloxa.;Felbamyl;brand name: Felbatol	Chemical Name :	2-Phenylpropane-1,3-diyl dicarbamate

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.27
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	59.4
TPSA :	104.64 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) :	-7.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.71
Log Po/w (XLOGP3) :	0.61
Log Po/w (WLOGP) :	0.96
Log Po/w (MLOGP) :	0.74
Log Po/w (SILICOS-IT) :	0.04
Consensus Log Po/w :	0.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.5
Solubility :	7.52 mg/ml ; 0.0316 mol/l
Class :	Very soluble
Log S (Ali) :	-2.38
Solubility :	0.989 mg/ml ; 0.00415 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.92
Solubility :	2.84 mg/ml ; 0.0119 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.99

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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