4-(Piperidin-1-ylmethyl)aniline

Introduction

CAS No. :	29608-05-7	MDL No. :	MFCD03422516
Formula :	C12H18N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DRYFDUUAYSVNSN-UHFFFAOYSA-N
M.W :	190.29	Pubchem ID :	846150
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	64.54
TPSA :	29.26 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) :	-6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.31
Log Po/w (XLOGP3) :	1.92
Log Po/w (WLOGP) :	1.73
Log Po/w (MLOGP) :	2.01
Log Po/w (SILICOS-IT) :	2.18
Consensus Log Po/w :	2.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.41
Solubility :	0.733 mg/ml ; 0.00385 mol/l
Class :	Soluble
Log S (Ali) :	-2.16
Solubility :	1.32 mg/ml ; 0.00695 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.17
Solubility :	0.129 mg/ml ; 0.000676 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.05

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

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