(R)-Azepan-3-amine

Introduction

CAS No. :	124932-43-0	MDL No. :	MFCD00044964
Formula :	C6H14N2	Boiling Point :	-
Linear Structure Formula :	C6H12N(NH2)	InChI Key :	WJUBYASTGWKFHK-ZCFIWIBFSA-N
M.W :	114.19	Pubchem ID :	7145034
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	38.27
TPSA :	38.05 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) :	-7.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.66
Log Po/w (XLOGP3) :	-0.23
Log Po/w (WLOGP) :	-0.29
Log Po/w (MLOGP) :	0.21
Log Po/w (SILICOS-IT) :	0.72
Consensus Log Po/w :	0.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.4
Solubility :	45.1 mg/ml ; 0.395 mol/l
Class :	Very soluble
Log S (Ali) :	-0.11
Solubility :	88.3 mg/ml ; 0.773 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.95
Solubility :	12.8 mg/ml ; 0.112 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.66

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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