308831-94-9|Ethyl 2-((2,6-difluorobenzyl)(ethoxycarbonyl)amino)-4-methyl-5-(4-nitrophenyl)thiophene-

Introduction

CAS No. :	308831-94-9	MDL No. :	MFCD31806862
Formula :	C24H22F2N2O6S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VEQKKZQAOCWPKO-UHFFFAOYSA-N
M.W :	504.50	Pubchem ID :	18324799
Synonyms :

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.25
Num. rotatable bonds :	11
Num. H-bond acceptors :	8.0
Num. H-bond donors :	0.0
Molar Refractivity :	129.53
TPSA :	129.9 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.93
Log Po/w (XLOGP3) :	5.84
Log Po/w (WLOGP) :	6.94
Log Po/w (MLOGP) :	3.82
Log Po/w (SILICOS-IT) :	4.73
Consensus Log Po/w :	5.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.28
Solubility :	0.000264 mg/ml ; 0.000000524 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.34
Solubility :	0.00000231 mg/ml ; 0.0000000046 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.55
Solubility :	0.0000144 mg/ml ; 0.0000000284 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.13

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P202-P261-P281-P305+P351+P338-P308+P313	UN#:	2811
Hazard Statements:	H302-H315-H319-H335-H350	Packing Group:	Ⅲ
GHS Pictogram:

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