1-(7-Methoxy-4-methylquinazolin-2-yl)guanidine

Introduction

CAS No. :	37836-90-1	MDL No. :
Formula :	C11H13N5O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZJBMSSBTCGJZEE-UHFFFAOYSA-N
M.W :	231.25	Pubchem ID :	2835211
Synonyms :		Chemical Name :	1-(7-Methoxy-4-methylquinazolin-2-yl)guanidine

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.18
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	66.6
TPSA :	96.91 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.8
Log Po/w (XLOGP3) :	0.94
Log Po/w (WLOGP) :	1.06
Log Po/w (MLOGP) :	0.22
Log Po/w (SILICOS-IT) :	0.87
Consensus Log Po/w :	0.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.1
Solubility :	1.82 mg/ml ; 0.00788 mol/l
Class :	Soluble
Log S (Ali) :	-2.56
Solubility :	0.634 mg/ml ; 0.00274 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.64
Solubility :	0.0533 mg/ml ; 0.000231 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.15

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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