196603-96-0|4-((4-Bromo-2-fluorophenyl)amino)-6-methoxyquinazolin-7-ol

Introduction

CAS No. :	196603-96-0	MDL No. :	MFCD09955370
Formula :	C15H11BrFN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XIHOMGRMQWNHHB-UHFFFAOYSA-N
M.W :	364.17	Pubchem ID :	135503852
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.07
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	85.25
TPSA :	67.27 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.73
Log Po/w (XLOGP3) :	3.82
Log Po/w (WLOGP) :	4.41
Log Po/w (MLOGP) :	2.7
Log Po/w (SILICOS-IT) :	3.26
Consensus Log Po/w :	3.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.84
Solubility :	0.00521 mg/ml ; 0.0000143 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.93
Solubility :	0.0043 mg/ml ; 0.0000118 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.53
Solubility :	0.000107 mg/ml ; 0.000000294 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.57

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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