3-(2,4-Dichlorophenyl)-3-oxo-2-(4-oxo-3,4-dihydroquinazolin-2(1H)-ylidene)propanenitrile

Introduction

CAS No. :	302803-72-1	MDL No. :	MFCD01911757
Formula :	C17H9Cl2N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	358.18	Pubchem ID :	-
Synonyms :	HPI-4;Hedgehog Pathway Inhibitor 4;HPI4. Hedgehog Pathway Inhibitor 4.	Chemical Name :	3-(2,4-Dichlorophenyl)-3-oxo-2-(4-oxo-3,4-dihydroquinazolin-2(1H)-ylidene)propanenitrile

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	92.76
TPSA :	89.51 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.51
Log Po/w (XLOGP3) :	3.7
Log Po/w (WLOGP) :	3.0
Log Po/w (MLOGP) :	2.08
Log Po/w (SILICOS-IT) :	4.97
Consensus Log Po/w :	3.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.75
Solubility :	0.00633 mg/ml ; 0.0000177 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.27
Solubility :	0.00192 mg/ml ; 0.00000537 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.02
Solubility :	0.000034 mg/ml ; 0.0000000948 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.8

Signal Word:	Danger	Class:	9
Precautionary Statements:	P260-P264-P270-P273-P280-P301+P312+P330-P304+P312-P305+P351+P338-P314-P337+P313-P391-P501	UN#:	3077
Hazard Statements:	H302-H319-H332-H372-H400	Packing Group:	Ⅲ
GHS Pictogram:

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