Benzyl (3-aminopropyl)carbamate

Introduction

CAS No. :	46460-73-5	MDL No. :	MFCD02094511
Formula :	C11H16N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JXWABCYGGVHAHB-UHFFFAOYSA-N
M.W :	208.26	Pubchem ID :	417669
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	57.82
TPSA :	64.35 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) :	-6.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.11
Log Po/w (XLOGP3) :	0.86
Log Po/w (WLOGP) :	1.11
Log Po/w (MLOGP) :	1.25
Log Po/w (SILICOS-IT) :	1.15
Consensus Log Po/w :	1.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.51
Solubility :	6.48 mg/ml ; 0.0311 mol/l
Class :	Very soluble
Log S (Ali) :	-1.79
Solubility :	3.34 mg/ml ; 0.016 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.4
Solubility :	0.082 mg/ml ; 0.000394 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.08

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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