7-(Difluoromethyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidine

Introduction

CAS No. :	1795186-93-4	MDL No. :	MFCD28969780
Formula :	C9H9F2N3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WMBMRXORZVRTJT-UHFFFAOYSA-N
M.W :	197.18	Pubchem ID :	86208053
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.99
TPSA :	30.19 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.9
Log Po/w (XLOGP3) :	1.78
Log Po/w (WLOGP) :	2.8
Log Po/w (MLOGP) :	2.14
Log Po/w (SILICOS-IT) :	2.16
Consensus Log Po/w :	2.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.59
Solubility :	0.503 mg/ml ; 0.00255 mol/l
Class :	Soluble
Log S (Ali) :	-2.03
Solubility :	1.83 mg/ml ; 0.00928 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.1
Solubility :	0.157 mg/ml ; 0.000796 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.21

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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