(1R,2R)-rel-N1,N1,N2,N2-Tetramethylcyclohexane-1,2-diamine

Introduction

CAS No. :	43148-65-8	MDL No. :	MFCD31689292
Formula :	C10H22N2	Boiling Point :	-
Linear Structure Formula :	(C6H10)(N(CH3)2)2	InChI Key :	-
M.W :	170.30	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.86
TPSA :	6.48 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.86
Log Po/w (XLOGP3) :	1.64
Log Po/w (WLOGP) :	1.42
Log Po/w (MLOGP) :	1.52
Log Po/w (SILICOS-IT) :	0.66
Consensus Log Po/w :	1.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.8
Solubility :	2.72 mg/ml ; 0.016 mol/l
Class :	Very soluble
Log S (Ali) :	-1.39
Solubility :	6.95 mg/ml ; 0.0408 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.3
Solubility :	8.5 mg/ml ; 0.0499 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.2

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P280-P303+P361+P353-P301+P330+P331-P304+P340+P310-P305+P351+P338+P310	UN#:	2735
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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