4-(4-(1H-Pyrazol-4-yl)phenyl)-4-(4-chlorophenyl)piperidine

Introduction

CAS No. :	857531-00-1	MDL No. :	MFCD18384971
Formula :	C20H20ClN3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LZMOSYUFVYJEPY-UHFFFAOYSA-N
M.W :	337.85	Pubchem ID :	11175137
Synonyms :		Chemical Name :	4-(4-(1H-Pyrazol-4-yl)phenyl)-4-(4-chlorophenyl)piperidine

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	102.2
TPSA :	40.71 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.53
Log Po/w (XLOGP3) :	4.25
Log Po/w (WLOGP) :	4.02
Log Po/w (MLOGP) :	3.69
Log Po/w (SILICOS-IT) :	5.36
Consensus Log Po/w :	3.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.94
Solubility :	0.00389 mg/ml ; 0.0000115 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.82
Solubility :	0.00516 mg/ml ; 0.0000153 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.28
Solubility :	0.00000176 mg/ml ; 0.0000000052 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.36

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine