2-(4-Fluorophenyl)-6-methyl-4-(3-(trifluoromethyl)phenyl)-1,2-dihydrodipyrazolo[3,4-b:3',4'-d]pyridi

Introduction

CAS No. :	635324-72-0	MDL No. :	MFCD28127008
Formula :	C21H13F4N5O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WQKVVTLTCHDAST-UHFFFAOYSA-N
M.W :	427.35	Pubchem ID :	101136468
Synonyms :		Chemical Name :	2-(4-Fluorophenyl)-6-methyl-4-(3-(trifluoromethyl)phenyl)-1,2-dihydrodipyrazolo[3,4-b:3',4'-d]pyridin-3(6H)-one

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.1
Num. rotatable bonds :	3
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	106.64
TPSA :	68.5 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.24
Log Po/w (XLOGP3) :	4.45
Log Po/w (WLOGP) :	6.0
Log Po/w (MLOGP) :	4.34
Log Po/w (SILICOS-IT) :	4.46
Consensus Log Po/w :	4.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.67
Solubility :	0.000918 mg/ml ; 0.00000215 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.61
Solubility :	0.00106 mg/ml ; 0.00000247 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.79
Solubility :	0.00000688 mg/ml ; 0.0000000161 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.05

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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