Quinazoline-2,4-diamine

Introduction

CAS No. :	1899-48-5	MDL No. :	MFCD00236032
Formula :	C8H8N4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XELRMPRLCPFTBH-UHFFFAOYSA-N
M.W :	160.18	Pubchem ID :	65087
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	48.35
TPSA :	77.82 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.14
Log Po/w (XLOGP3) :	1.0
Log Po/w (WLOGP) :	0.81
Log Po/w (MLOGP) :	0.89
Log Po/w (SILICOS-IT) :	0.49
Consensus Log Po/w :	0.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.08
Solubility :	1.33 mg/ml ; 0.00832 mol/l
Class :	Soluble
Log S (Ali) :	-2.22
Solubility :	0.958 mg/ml ; 0.00598 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.6
Solubility :	0.403 mg/ml ; 0.00252 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.71

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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