(1S,2S)-N,N'-Dimethylcyclohexane-1,2-diamine

Introduction

CAS No. :	87583-89-9	MDL No. :	MFCD00671528
Formula :	C8H18N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JRHPOFJADXHYBR-YUMQZZPRSA-N
M.W :	142.24	Pubchem ID :	13822957
Synonyms :		Chemical Name :	(1S,2S)-N,N'-Dimethylcyclohexane-1,2-diamine

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	44.06
TPSA :	24.06 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) :	-6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.3
Log Po/w (XLOGP3) :	0.7
Log Po/w (WLOGP) :	0.74
Log Po/w (MLOGP) :	0.9
Log Po/w (SILICOS-IT) :	0.87
Consensus Log Po/w :	1.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.03
Solubility :	13.2 mg/ml ; 0.0931 mol/l
Class :	Very soluble
Log S (Ali) :	-0.78
Solubility :	23.5 mg/ml ; 0.165 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.94
Solubility :	1.64 mg/ml ; 0.0115 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.0

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3259
Hazard Statements:	H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

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