1-Cyclopropyl-8-methyl-7-(5-methyl-6-(methylamino)pyridin-3-yl)-4-oxo-1,4-dihydroquinoline-3-carboxy

Introduction

CAS No. :	245765-41-7	MDL No. :	MFCD18633255
Formula :	C21H21N3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XPIJWUTXQAGSLK-UHFFFAOYSA-N
M.W :	363.41	Pubchem ID :	9863827
Synonyms :	T-3912	Chemical Name :	1-Cyclopropyl-8-methyl-7-(5-methyl-6-(methylamino)pyridin-3-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.29
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	106.4
TPSA :	84.22 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) :	-5.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.37
Log Po/w (XLOGP3) :	4.14
Log Po/w (WLOGP) :	3.5
Log Po/w (MLOGP) :	2.0
Log Po/w (SILICOS-IT) :	3.64
Consensus Log Po/w :	3.13

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.88
Solubility :	0.00484 mg/ml ; 0.0000133 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.62
Solubility :	0.00088 mg/ml ; 0.00000242 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.07
Solubility :	0.000313 mg/ml ; 0.000000861 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.9

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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