N-[4-Fluoro-3-(prop-2-enamido)phenyl]-1-(2-fluorophenyl)-1H-pyrazole-4-carboxamide

Introduction

CAS No. :	1808714-73-9	MDL No. :	MFCD31665468
Formula :	C19H14F2N4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SUSXQEYPNDORDQ-UHFFFAOYSA-N
M.W :	368.34	Pubchem ID :	99640033
Synonyms :		Chemical Name :	N-[4-Fluoro-3-(prop-2-enamido)phenyl]-1-(2-fluorophenyl)-1H-pyrazole-4-carboxamide

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.0
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	96.34
TPSA :	76.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.4
Log Po/w (XLOGP3) :	2.69
Log Po/w (WLOGP) :	3.99
Log Po/w (MLOGP) :	2.91
Log Po/w (SILICOS-IT) :	2.96
Consensus Log Po/w :	2.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.82
Solubility :	0.0555 mg/ml ; 0.000151 mol/l
Class :	Soluble
Log S (Ali) :	-3.94
Solubility :	0.0424 mg/ml ; 0.000115 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.4
Solubility :	0.000148 mg/ml ; 0.000000401 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.69

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P202-P261-P264-P270-P271-P280-P302+P352-P304+P340-P308+P313-P310-P330-P361-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H301-H311-H331-H341	Packing Group:	Ⅲ
GHS Pictogram:

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