2-Chloro-6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazoline

Introduction

CAS No. :	1538605-06-9	MDL No. :	MFCD28503007
Formula :	C16H11Cl3N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KSRLAAQEDOJQDM-UHFFFAOYSA-N
M.W :	369.63	Pubchem ID :	89921772
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.12
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	92.99
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 :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.47
Log Po/w (XLOGP3) :	5.33
Log Po/w (WLOGP) :	5.27
Log Po/w (MLOGP) :	3.33
Log Po/w (SILICOS-IT) :	5.38
Consensus Log Po/w :	4.56

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.81
Solubility :	0.000577 mg/ml ; 0.00000156 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.01
Solubility :	0.00036 mg/ml ; 0.000000975 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.89
Solubility :	0.00000471 mg/ml ; 0.0000000127 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.37

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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