(1S,2S)-N1,N1-Dimethylcyclohexane-1,2-diamine

Introduction

CAS No. :	894493-95-9	MDL No. :	MFCD09952017
Formula :	C8H18N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FRDZGSBXKJXGNR-YUMQZZPRSA-N
M.W :	142.24	Pubchem ID :	12188264
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.06
TPSA :	29.26 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) :	-6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.12
Log Po/w (XLOGP3) :	0.66
Log Po/w (WLOGP) :	0.82
Log Po/w (MLOGP) :	0.9
Log Po/w (SILICOS-IT) :	0.35
Consensus Log Po/w :	0.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.07
Solubility :	12.1 mg/ml ; 0.0848 mol/l
Class :	Very soluble
Log S (Ali) :	-0.85
Solubility :	20.1 mg/ml ; 0.141 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.81
Solubility :	21.9 mg/ml ; 0.154 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.94

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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