1-Benzylpiperidine

Introduction

CAS No. :	2905-56-8	MDL No. :	MFCD00224901
Formula :	C12H17N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NZVZVGPYTICZBZ-UHFFFAOYSA-N
M.W :	175.27	Pubchem ID :	76190
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	60.14
TPSA :	3.24 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-5.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.59
Log Po/w (XLOGP3) :	2.6
Log Po/w (WLOGP) :	2.14
Log Po/w (MLOGP) :	2.67
Log Po/w (SILICOS-IT) :	2.94
Consensus Log Po/w :	2.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.77
Solubility :	0.295 mg/ml ; 0.00168 mol/l
Class :	Soluble
Log S (Ali) :	-2.32
Solubility :	0.844 mg/ml ; 0.00482 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.52
Solubility :	0.0526 mg/ml ; 0.0003 mol/l
Class :	Soluble

Medicinal Chemistry

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

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

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