2-((2-Chloro-4-iodophenyl)amino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide

Introduction

CAS No. :	212631-79-3	MDL No. :	MFCD02683961
Formula :	C17H14ClF2IN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GFMMXOIFOQCCGU-UHFFFAOYSA-N
M.W :	478.66	Pubchem ID :	6918454
Synonyms :	PD 184352	Chemical Name :	2-((2-Chloro-4-iodophenyl)amino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.24
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	100.02
TPSA :	50.36 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.52
Log Po/w (XLOGP3) :	5.56
Log Po/w (WLOGP) :	5.82
Log Po/w (MLOGP) :	4.97
Log Po/w (SILICOS-IT) :	5.14
Consensus Log Po/w :	5.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.2
Solubility :	0.000299 mg/ml ; 0.000000626 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.38
Solubility :	0.0002 mg/ml ; 0.000000418 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.68
Solubility :	0.00000998 mg/ml ; 0.0000000208 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.17

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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