tert-Butyl ((1S,2S)-2-aminocyclopentyl)carbamate

Introduction

CAS No. :	586961-34-4	MDL No. :	MFCD11040590
Formula :	C10H20N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PAXDIBGWURAVIH-YUMQZZPRSA-N
M.W :	200.28	Pubchem ID :	17040218
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	55.29
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) :	-6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.31
Log Po/w (XLOGP3) :	0.97
Log Po/w (WLOGP) :	1.39
Log Po/w (MLOGP) :	0.86
Log Po/w (SILICOS-IT) :	0.35
Consensus Log Po/w :	1.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.43
Solubility :	7.46 mg/ml ; 0.0373 mol/l
Class :	Very soluble
Log S (Ali) :	-1.91
Solubility :	2.47 mg/ml ; 0.0123 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.4
Solubility :	7.9 mg/ml ; 0.0394 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.92

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3259
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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