4-(2-Phenyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl)phenol

Introduction

CAS No. :	805239-56-9	MDL No. :	MFCD09971112
Formula :	C20H11F6N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AEZPAUSGTAHLOQ-UHFFFAOYSA-N
M.W :	423.31	Pubchem ID :	11201035
Synonyms :		Chemical Name :	4-(2-Phenyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl)phenol

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.1
Num. rotatable bonds :	4
Num. H-bond acceptors :	9.0
Num. H-bond donors :	1.0
Molar Refractivity :	95.89
TPSA :	50.42 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.78
Log Po/w (XLOGP3) :	5.1
Log Po/w (WLOGP) :	8.11
Log Po/w (MLOGP) :	4.57
Log Po/w (SILICOS-IT) :	5.0
Consensus Log Po/w :	5.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.93
Solubility :	0.000496 mg/ml ; 0.00000117 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.9
Solubility :	0.00053 mg/ml ; 0.00000125 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.85
Solubility :	0.00000603 mg/ml ; 0.0000000143 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.1

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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