6-Amino-4-(2,5-dimethoxyphenyl)-3-(naphthalen-2-yl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

Introduction

CAS No. :	361185-42-4	MDL No. :	N/A
Formula :	C25H20N4O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CLMQBVUFKIKYLU-UHFFFAOYSA-N
M.W :	424.45	Pubchem ID :	6626226
Synonyms :		Chemical Name :	6-Amino-4-(2,5-dimethoxyphenyl)-3-(naphthalen-2-yl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.12
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	119.94
TPSA :	106.18 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.46
Log Po/w (XLOGP3) :	4.77
Log Po/w (WLOGP) :	4.47
Log Po/w (MLOGP) :	2.28
Log Po/w (SILICOS-IT) :	4.29
Consensus Log Po/w :	3.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.7
Solubility :	0.00085 mg/ml ; 0.000002 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.73
Solubility :	0.0000789 mg/ml ; 0.000000186 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.14
Solubility :	0.00000309 mg/ml ; 0.0000000073 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.47

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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