2-(2-Amino-1H-benzo[d]imidazol-1-yl)-N-benzyl-8-methoxyquinazolin-4-amine

Introduction

CAS No. :	1346527-98-7	MDL No. :	MFCD28137687
Formula :	C23H20N6O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NHAMBLRUUJAFOY-UHFFFAOYSA-N
M.W :	396.44	Pubchem ID :	49830258
Synonyms :		Chemical Name :	2-(2-Amino-1H-benzo[d]imidazol-1-yl)-N-benzyl-8-methoxyquinazolin-4-amine

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	25
Fraction Csp3 :	0.09
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	118.86
TPSA :	90.88 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.43
Log Po/w (XLOGP3) :	4.48
Log Po/w (WLOGP) :	3.84
Log Po/w (MLOGP) :	3.57
Log Po/w (SILICOS-IT) :	2.78
Consensus Log Po/w :	3.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.41
Solubility :	0.00155 mg/ml ; 0.00000392 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.11
Solubility :	0.000309 mg/ml ; 0.000000779 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.2
Solubility :	0.0000025 mg/ml ; 0.0000000063 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.13

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

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