N1-Methylcyclohexane-1,4-diamine

Introduction

CAS No. :	38362-02-6	MDL No. :	MFCD14583097
Formula :	C7H16N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OBLKGLNRMMXCFW-UHFFFAOYSA-N
M.W :	128.22	Pubchem ID :	21938416
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	39.16
TPSA :	38.05 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) :	-6.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.87
Log Po/w (XLOGP3) :	0.19
Log Po/w (WLOGP) :	0.48
Log Po/w (MLOGP) :	0.57
Log Po/w (SILICOS-IT) :	0.49
Consensus Log Po/w :	0.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.69
Solubility :	26.3 mg/ml ; 0.205 mol/l
Class :	Very soluble
Log S (Ali) :	-0.55
Solubility :	36.4 mg/ml ; 0.284 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.13
Solubility :	9.59 mg/ml ; 0.0748 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.98

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	2735
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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