N-(3-(3-Bromopyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide

Introduction

CAS No. :	950738-61-1	MDL No. :	MFCD31696611
Formula :	C20H12BrF3N4O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PZFBDVNBUUKRQE-UHFFFAOYSA-N
M.W :	461.23	Pubchem ID :	58970142
Synonyms :

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.05
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	105.34
TPSA :	59.29 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.14
Log Po/w (XLOGP3) :	4.4
Log Po/w (WLOGP) :	6.39
Log Po/w (MLOGP) :	3.81
Log Po/w (SILICOS-IT) :	4.24
Consensus Log Po/w :	4.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.68
Solubility :	0.000969 mg/ml ; 0.0000021 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.36
Solubility :	0.002 mg/ml ; 0.00000434 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.35
Solubility :	0.00000206 mg/ml ; 0.0000000045 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.73

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:

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