231278-20-9 N-(3-Chloro-4-((3-fluorobenzyl)oxy)phenyl)-6-iodoquinazolin-4-amine

Introduction

CAS No. :	231278-20-9	MDL No. :	MFCD09998827
Formula :	C21H14ClFIN3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UHFPFDMMKYQMLC-UHFFFAOYSA-N
M.W :	505.71	Pubchem ID :	10174519
Synonyms :

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.05
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	117.75
TPSA :	47.04 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.84
Log Po/w (XLOGP3) :	6.26
Log Po/w (WLOGP) :	6.62
Log Po/w (MLOGP) :	5.25
Log Po/w (SILICOS-IT) :	6.09
Consensus Log Po/w :	5.61

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-7.17
Solubility :	0.0000341 mg/ml ; 0.0000000675 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.04
Solubility :	0.0000467 mg/ml ; 0.0000000922 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.22
Solubility :	0.0000000305 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.94

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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