4-((4-Bromo-2-fluorophenyl)amino)-6-methoxyquinazolin-7-ol hydrochloride

Introduction

CAS No. :	932016-10-9	MDL No. :	MFCD29918432
Formula :	C15H12BrClFN3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IMHBCJLBWWVOGV-UHFFFAOYSA-N
M.W :	400.63	Pubchem ID :	135741314
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
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 :	92.22
TPSA :	67.27 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.62
Log Po/w (WLOGP) :	5.21
Log Po/w (MLOGP) :	2.94
Log Po/w (SILICOS-IT) :	3.26
Consensus Log Po/w :	3.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.55
Solubility :	0.00113 mg/ml ; 0.00000281 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.76
Solubility :	0.000699 mg/ml ; 0.00000175 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.53
Solubility :	0.000118 mg/ml ; 0.000000294 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.64

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine