(1R,2R)-N-Boc-1,2-cyclohexanediamine

Introduction

CAS No. :	146504-07-6	MDL No. :	MFCD08726023
Formula :	C11H22N2O2	Boiling Point :	-
Linear Structure Formula :	NH2C6H10NHCOOC4H9	InChI Key :	AKVIZYGPJIWKOS-RKDXNWHRSA-N
M.W :	214.30	Pubchem ID :	1514390
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.91
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	60.1
TPSA :	64.35 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) :	2.51
Log Po/w (XLOGP3) :	1.32
Log Po/w (WLOGP) :	1.78
Log Po/w (MLOGP) :	1.15
Log Po/w (SILICOS-IT) :	0.64
Consensus Log Po/w :	1.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.74
Solubility :	3.93 mg/ml ; 0.0184 mol/l
Class :	Very soluble
Log S (Ali) :	-2.27
Solubility :	1.14 mg/ml ; 0.00534 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.69
Solubility :	4.42 mg/ml ; 0.0206 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.02

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

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