13790-39-1|4-Chloro-6,7-dimethoxyquinazoline

Introduction

CAS No. :	13790-39-1	MDL No. :	MFCD01570172
Formula :	C10H9ClN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LLLHRNQLGUOJHP-UHFFFAOYSA-N
M.W :	224.64	Pubchem ID :	2769364
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.53
TPSA :	44.24 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.41
Log Po/w (XLOGP3) :	2.44
Log Po/w (WLOGP) :	2.3
Log Po/w (MLOGP) :	0.99
Log Po/w (SILICOS-IT) :	2.53
Consensus Log Po/w :	2.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.13
Solubility :	0.166 mg/ml ; 0.000739 mol/l
Class :	Soluble
Log S (Ali) :	-3.01
Solubility :	0.218 mg/ml ; 0.000972 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.21
Solubility :	0.0139 mg/ml ; 0.0000621 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.76

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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