3-Chloro-2-(4-methylpiperidin-1-yl)aniline

Introduction

CAS No. :	842965-35-9	MDL No. :	MFCD06010255
Formula :	C12H17ClN2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SIANBLRPQFBPBJ-UHFFFAOYSA-N
M.W :	224.73	Pubchem ID :	1079271
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	70.11
TPSA :	29.26 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.66
Log Po/w (XLOGP3) :	3.27
Log Po/w (WLOGP) :	2.79
Log Po/w (MLOGP) :	2.82
Log Po/w (SILICOS-IT) :	2.5
Consensus Log Po/w :	2.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.52
Solubility :	0.0673 mg/ml ; 0.0003 mol/l
Class :	Soluble
Log S (Ali) :	-3.56
Solubility :	0.062 mg/ml ; 0.000276 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.54
Solubility :	0.0644 mg/ml ; 0.000286 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.25

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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