(1S,2S)-Cyclohexane-1,2-diamine

Introduction

CAS No. :	21436-03-3	MDL No. :	MFCD00062986
Formula :	C6H14N2	Boiling Point :	-
Linear Structure Formula :	(NH2CH)2(C4H8)	InChI Key :	SSJXIUAHEKJCMH-WDSKDSINSA-N
M.W :	114.19	Pubchem ID :	479307
Synonyms :	(1S,2S)-(+)-1,2-Diaminocyclohexane

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 :	34.26
TPSA :	52.04 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) :	-7.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.37
Log Po/w (XLOGP3) :	-0.32
Log Po/w (WLOGP) :	0.21
Log Po/w (MLOGP) :	0.21
Log Po/w (SILICOS-IT) :	0.15
Consensus Log Po/w :	0.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.35
Solubility :	51.4 mg/ml ; 0.45 mol/l
Class :	Very soluble
Log S (Ali) :	-0.31
Solubility :	55.7 mg/ml ; 0.488 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.31
Solubility :	55.8 mg/ml ; 0.489 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.81

Signal Word:	Danger	Class:	8
Precautionary Statements:	P210-P261-P264-P271-P280-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P312-P363-P370+P378-P403+P233-P403+P235-P405-P501	UN#:	2735
Hazard Statements:	H227-H303-H314-H335	Packing Group:	Ⅲ
GHS Pictogram:

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