N-(5-(6-Chloro-2,2-difluorobenzo[d][1,3]dioxol-5-yl)pyrazin-2-yl)-2-fluoro-6-methylbenzamide

Introduction

CAS No. :	1713240-67-5	MDL No. :	MFCD30489478
Formula :	C19H11ClF3N3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QQMKTHUGOQDEIL-UHFFFAOYSA-N
M.W :	421.76	Pubchem ID :	122507647
Synonyms :	CM-4620	Chemical Name :	N-(5-(6-Chloro-2,2-difluorobenzo[d][1,3]dioxol-5-yl)pyrazin-2-yl)-2-fluoro-6-methylbenzamide

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.11
Num. rotatable bonds :	4
Num. H-bond acceptors :	8.0
Num. H-bond donors :	1.0
Molar Refractivity :	97.82
TPSA :	73.34 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.94
Log Po/w (XLOGP3) :	4.29
Log Po/w (WLOGP) :	5.89
Log Po/w (MLOGP) :	2.68
Log Po/w (SILICOS-IT) :	4.9
Consensus Log Po/w :	4.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.35
Solubility :	0.00187 mg/ml ; 0.00000444 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.54
Solubility :	0.00121 mg/ml ; 0.00000286 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.17
Solubility :	0.00000284 mg/ml ; 0.0000000067 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.18

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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