3-(Naphthalen-2-yl)-1-phenyl-1H-pyrazole-4-carbaldehyde

Introduction

CAS No. :	36640-53-6	MDL No. :	MFCD02918303
Formula :	C20H14N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DUTZVTXRCLAHHF-UHFFFAOYSA-N
M.W :	298.34	Pubchem ID :	882226
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	91.89
TPSA :	34.89 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) :	-5.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.87
Log Po/w (XLOGP3) :	4.27
Log Po/w (WLOGP) :	4.51
Log Po/w (MLOGP) :	3.22
Log Po/w (SILICOS-IT) :	4.22
Consensus Log Po/w :	3.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.86
Solubility :	0.00414 mg/ml ; 0.0000139 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.71
Solubility :	0.00575 mg/ml ; 0.0000193 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.06
Solubility :	0.0000261 mg/ml ; 0.0000000875 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.49

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

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