169205-78-1 N4-(3-Bromophenyl)quinazoline-4,6-diamine

Introduction

CAS No. :	169205-78-1	MDL No. :	MFCD09908082
Formula :	C14H11BrN4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IZQHULBHKPGOAP-UHFFFAOYSA-N
M.W :	315.17	Pubchem ID :	5328042
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	81.19
TPSA :	63.83 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.25
Log Po/w (XLOGP3) :	3.43
Log Po/w (WLOGP) :	3.73
Log Po/w (MLOGP) :	2.63
Log Po/w (SILICOS-IT) :	2.59
Consensus Log Po/w :	2.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.45
Solubility :	0.0113 mg/ml ; 0.0000358 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.45
Solubility :	0.0112 mg/ml ; 0.0000354 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.37
Solubility :	0.000134 mg/ml ; 0.000000425 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.41

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

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