tert-Butyl (3-aminopropyl)carbamate

Introduction

CAS No. :	75178-96-0	MDL No. :	MFCD00210021
Formula :	C8H18N2O2	Boiling Point :	-
Linear Structure Formula :	NH2CH2CH2CH2NHC(O)OC(CH3)3	InChI Key :	POHWAQLZBIMPRN-UHFFFAOYSA-N
M.W :	174.24	Pubchem ID :	2735700
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	47.79
TPSA :	64.35 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) :	-7.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.04
Log Po/w (XLOGP3) :	0.35
Log Po/w (WLOGP) :	0.86
Log Po/w (MLOGP) :	0.63
Log Po/w (SILICOS-IT) :	0.14
Consensus Log Po/w :	0.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.74
Solubility :	31.4 mg/ml ; 0.18 mol/l
Class :	Very soluble
Log S (Ali) :	-1.27
Solubility :	9.45 mg/ml ; 0.0542 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.68
Solubility :	3.62 mg/ml ; 0.0207 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P280-P305+P351+P338-P310	UN#:	2735
Hazard Statements:	H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

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