5,7-Difluoroquinazolin-2-amine

Introduction

CAS No. :	1823913-89-8	MDL No. :	MFCD27923714
Formula :	C8H5F2N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RDXGFDASBYKBGY-UHFFFAOYSA-N
M.W :	181.14	Pubchem ID :	72710338
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.86
TPSA :	51.8 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) :	-6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.57
Log Po/w (XLOGP3) :	1.39
Log Po/w (WLOGP) :	2.34
Log Po/w (MLOGP) :	1.65
Log Po/w (SILICOS-IT) :	2.03
Consensus Log Po/w :	1.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.41
Solubility :	0.708 mg/ml ; 0.00391 mol/l
Class :	Soluble
Log S (Ali) :	-2.08
Solubility :	1.5 mg/ml ; 0.00829 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.53
Solubility :	0.0538 mg/ml ; 0.000297 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.67

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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