cis-N-Benzyl-4-methylcyclohexanamine hydrochloride

Introduction

CAS No. :	2089378-67-4	MDL No. :	MFCD22371856
Formula :	C14H22ClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IJNCOKYVIASNSH-UHFFFAOYSA-N
M.W :	239.78	Pubchem ID :	44828788
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.57
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	72.71
TPSA :	12.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.15
Log Po/w (WLOGP) :	4.01
Log Po/w (MLOGP) :	3.46
Log Po/w (SILICOS-IT) :	3.27
Consensus Log Po/w :	2.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.02
Solubility :	0.0229 mg/ml ; 0.0000954 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.11
Solubility :	0.0186 mg/ml ; 0.0000776 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.45
Solubility :	0.00847 mg/ml ; 0.0000353 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.12

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

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