trans-N-Boc-1,4-cyclohexanediamine hydrochloride

Introduction

CAS No. :	946002-43-3	MDL No. :	MFCD04973129
Formula :	C11H23ClN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OYMZHXKUCQETTB-UHFFFAOYSA-N
M.W :	250.77	Pubchem ID :	2756049
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
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 :	67.06
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) :	-6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.12
Log Po/w (WLOGP) :	2.58
Log Po/w (MLOGP) :	1.44
Log Po/w (SILICOS-IT) :	0.64
Consensus Log Po/w :	1.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.47
Solubility :	0.857 mg/ml ; 0.00342 mol/l
Class :	Soluble
Log S (Ali) :	-3.1
Solubility :	0.198 mg/ml ; 0.00079 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.69
Solubility :	5.17 mg/ml ; 0.0206 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.07

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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