2-Amino-4-(4-methoxyphenyl)-7-(naphthalen-1-yl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile

Introduction

CAS No. :	1118460-77-7	MDL No. :	MFCD12913298
Formula :	C27H22N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YBMGNDPBARCLFT-UHFFFAOYSA-N
M.W :	422.48	Pubchem ID :	25223366
Synonyms :		Chemical Name :	2-Amino-4-(4-methoxyphenyl)-7-(naphthalen-1-yl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.19
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	121.72
TPSA :	85.34 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.29
Log Po/w (XLOGP3) :	4.61
Log Po/w (WLOGP) :	5.06
Log Po/w (MLOGP) :	2.58
Log Po/w (SILICOS-IT) :	4.64
Consensus Log Po/w :	4.03

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-5.54
Solubility :	0.00123 mg/ml ; 0.00000291 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.13
Solubility :	0.000315 mg/ml ; 0.000000746 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.95
Solubility :	0.00000472 mg/ml ; 0.0000000112 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.7

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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