7-(Benzyloxy)-2,4-dichloro-6-methoxyquinazoline

Introduction

CAS No. :	60771-18-8	MDL No. :	MFCD16987836
Formula :	C16H12Cl2N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PTQCMUDKRFNQCR-UHFFFAOYSA-N
M.W :	335.19	Pubchem ID :	21851253
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.12
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	87.03
TPSA :	44.24 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) :	-4.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.39
Log Po/w (XLOGP3) :	4.9
Log Po/w (WLOGP) :	4.37
Log Po/w (MLOGP) :	3.09
Log Po/w (SILICOS-IT) :	4.61
Consensus Log Po/w :	4.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.28
Solubility :	0.00176 mg/ml ; 0.00000526 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.56
Solubility :	0.000913 mg/ml ; 0.00000272 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.32
Solubility :	0.000016 mg/ml ; 0.0000000479 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.29

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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