4-Amino-8-(2-fluoro-6-methoxyphenyl)-N-propylcinnoline-3-carboxamide

Introduction

CAS No. :	942437-37-8	MDL No. :	MFCD21337369
Formula :	C19H19FN4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KYDURMHFWXCKMW-UHFFFAOYSA-N
M.W :	354.38	Pubchem ID :	23581869
Synonyms :	BAER-101	Chemical Name :	4-Amino-8-(2-fluoro-6-methoxyphenyl)-N-propylcinnoline-3-carboxamide

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.21
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	98.44
TPSA :	90.13 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.16
Log Po/w (XLOGP3) :	3.26
Log Po/w (WLOGP) :	3.59
Log Po/w (MLOGP) :	2.27
Log Po/w (SILICOS-IT) :	3.54
Consensus Log Po/w :	3.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.15
Solubility :	0.0251 mg/ml ; 0.0000707 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.83
Solubility :	0.00528 mg/ml ; 0.0000149 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.05
Solubility :	0.0000317 mg/ml ; 0.0000000895 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.86

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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