1450877-56-1 4-Nitrophenyl 5-chlorothiophene-2-carboxylate

Introduction

CAS No. :	1450877-56-1	MDL No. :	MFCD28099401
Formula :	C11H6ClNO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FNGKOKLERUIFCV-UHFFFAOYSA-N
M.W :	283.69	Pubchem ID :	47098161
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	69.55
TPSA :	100.36 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.1
Log Po/w (XLOGP3) :	4.14
Log Po/w (WLOGP) :	3.53
Log Po/w (MLOGP) :	1.98
Log Po/w (SILICOS-IT) :	2.02
Consensus Log Po/w :	2.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.4
Solubility :	0.0114 mg/ml ; 0.0000402 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.95
Solubility :	0.000315 mg/ml ; 0.00000111 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.87
Solubility :	0.0387 mg/ml ; 0.000136 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.51

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

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