N-(3,4-Dichloro-2-fluorophenyl)-6-methoxy-7-(((3aR,5r,6aS)-2-methyloctahydrocyclopenta[c]pyrrol-5-yl

Introduction

CAS No. :	781613-23-8	MDL No. :	MFCD22124889
Formula :	C24H25Cl2FN4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HVXKQKFEHMGHSL-GOOCMWNKSA-N
M.W :	491.39	Pubchem ID :	10458325
Synonyms :	EXEL-7647;XL647;KD-019	Chemical Name :	N-(3,4-Dichloro-2-fluorophenyl)-6-methoxy-7-(((3aR,5r,6aS)-2-methyloctahydrocyclopenta[c]pyrrol-5-yl)methoxy)quinazolin-4-amine

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.42
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	133.08
TPSA :	59.51 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.37
Log Po/w (XLOGP3) :	5.79
Log Po/w (WLOGP) :	5.83
Log Po/w (MLOGP) :	4.24
Log Po/w (SILICOS-IT) :	4.97
Consensus Log Po/w :	5.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.5
Solubility :	0.000156 mg/ml ; 0.000000318 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.81
Solubility :	0.0000762 mg/ml ; 0.000000155 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.48
Solubility :	0.00000161 mg/ml ; 0.0000000033 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.44

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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