3-(4-Chlorophenyl)-4-phenyl-4,5-dihydro-1H-pyrazole

Introduction

CAS No. :	59074-26-9	MDL No. :	MFCD07776855
Formula :	C15H13ClN2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SKLKZKAMWPQZLM-UHFFFAOYSA-N
M.W :	256.73	Pubchem ID :	11368884
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.13
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	82.13
TPSA :	24.39 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.53
Log Po/w (XLOGP3) :	4.12
Log Po/w (WLOGP) :	2.67
Log Po/w (MLOGP) :	3.53
Log Po/w (SILICOS-IT) :	4.38
Consensus Log Po/w :	3.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.39
Solubility :	0.0105 mg/ml ; 0.0000409 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.34
Solubility :	0.0118 mg/ml ; 0.0000458 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.22
Solubility :	0.000155 mg/ml ; 0.000000605 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.26

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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