tert-Butyl (4-aminobutyl)carbamate

Introduction

CAS No. :	68076-36-8	MDL No. :	MFCD00210019
Formula :	C9H20N2O2	Boiling Point :	-
Linear Structure Formula :	H2N(CH2)4NHCOOC(CH3)3	InChI Key :	ZFQWJXFJJZUVPI-UHFFFAOYSA-N
M.W :	188.27	Pubchem ID :	4351
Synonyms :		Chemical Name :	tert-Butyl (4-aminobutyl)carbamate

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	52.6
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) :	-6.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.36
Log Po/w (XLOGP3) :	0.7
Log Po/w (WLOGP) :	1.25
Log Po/w (MLOGP) :	0.95
Log Po/w (SILICOS-IT) :	0.55
Consensus Log Po/w :	1.16

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.99
Solubility :	19.4 mg/ml ; 0.103 mol/l
Class :	Very soluble
Log S (Ali) :	-1.63
Solubility :	4.42 mg/ml ; 0.0235 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.09
Solubility :	1.52 mg/ml ; 0.00807 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.12

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P280-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P312-P363-P405-P501	UN#:	2735
Hazard Statements:	H314-H303	Packing Group:	Ⅲ
GHS Pictogram:

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