267243-64-1 N-(3-Chloro-4-fluorophenyl)-7-(3-morpholinopropoxy)-6-nitroquinazolin-4-amine

Introduction

CAS No. :	267243-64-1	MDL No. :	MFCD12032146
Formula :	C21H21ClFN5O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QVZKEQDJKMFEDU-UHFFFAOYSA-N
M.W :	461.87	Pubchem ID :	10600107
Synonyms :

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.33
Num. rotatable bonds :	8
Num. H-bond acceptors :	8.0
Num. H-bond donors :	1.0
Molar Refractivity :	123.99
TPSA :	105.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.38
Log Po/w (XLOGP3) :	3.97
Log Po/w (WLOGP) :	4.21
Log Po/w (MLOGP) :	3.06
Log Po/w (SILICOS-IT) :	2.09
Consensus Log Po/w :	3.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.05
Solubility :	0.00415 mg/ml ; 0.00000898 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.88
Solubility :	0.000605 mg/ml ; 0.00000131 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.18
Solubility :	0.0000308 mg/ml ; 0.0000000667 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.39

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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