1125828-30-9|1-(4-Chloro-2-(3-methyl-1H-pyrazol-1-yl)phenyl)-2,2,2-trifluoroethanone

Introduction

CAS No. :	1125828-30-9	MDL No. :	MFCD14706009
Formula :	C12H8ClF3N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YNKKCYYJEALSKL-UHFFFAOYSA-N
M.W :	288.65	Pubchem ID :	25212416
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.17
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	63.93
TPSA :	34.89 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.65
Log Po/w (XLOGP3) :	3.72
Log Po/w (WLOGP) :	4.84
Log Po/w (MLOGP) :	2.58
Log Po/w (SILICOS-IT) :	3.48
Consensus Log Po/w :	3.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.2
Solubility :	0.0181 mg/ml ; 0.0000626 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.14
Solubility :	0.0207 mg/ml ; 0.0000718 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.76
Solubility :	0.00503 mg/ml ; 0.0000174 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.11

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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