179552-73-9 7-Chloro-N-(3-chloro-4-fluorophenyl)-6-nitroquinazolin-4-amine

Introduction

CAS No. :	179552-73-9	MDL No. :	MFCD19440823
Formula :	C14H7Cl2FN4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ALJPGKSDBZFNBR-UHFFFAOYSA-N
M.W :	353.14	Pubchem ID :	21847817
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	87.88
TPSA :	83.63 Ų

Pharmacokinetics

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

Lipophilicity

Log Po/w (iLOGP) :	2.1
Log Po/w (XLOGP3) :	4.6
Log Po/w (WLOGP) :	5.15
Log Po/w (MLOGP) :	4.06
Log Po/w (SILICOS-IT) :	2.14
Consensus Log Po/w :	3.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.24
Solubility :	0.00201 mg/ml ; 0.0000057 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.08
Solubility :	0.000293 mg/ml ; 0.00000083 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.75
Solubility :	0.0000632 mg/ml ; 0.000000179 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.52

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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