N-Benzylcyclohexanamine

Introduction

CAS No. :	4383-25-9	MDL No. :	MFCD00465456
Formula :	C13H19N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IYWYMFZAZUYNLC-UHFFFAOYSA-N
M.W :	189.30	Pubchem ID :	204463
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.54
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.94
TPSA :	12.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.76
Log Po/w (XLOGP3) :	3.1
Log Po/w (WLOGP) :	2.96
Log Po/w (MLOGP) :	2.94
Log Po/w (SILICOS-IT) :	3.21
Consensus Log Po/w :	3.0

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.09
Solubility :	0.155 mg/ml ; 0.000821 mol/l
Class :	Soluble
Log S (Ali) :	-3.02
Solubility :	0.18 mg/ml ; 0.000953 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.29
Solubility :	0.00966 mg/ml ; 0.0000511 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.14

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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