Methyl 4-bromo-5-cyano-3-methylthiophene-2-carboxylate

Introduction

CAS No. :	648412-55-9	MDL No. :	MFCD19703224
Formula :	C8H6BrNO2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XIGOSUBHDNBPFI-UHFFFAOYSA-N
M.W :	260.11	Pubchem ID :	66570703
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.98
TPSA :	78.33 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) :	-5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.35
Log Po/w (XLOGP3) :	2.9
Log Po/w (WLOGP) :	2.48
Log Po/w (MLOGP) :	1.36
Log Po/w (SILICOS-IT) :	3.51
Consensus Log Po/w :	2.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.43
Solubility :	0.0961 mg/ml ; 0.00037 mol/l
Class :	Soluble
Log S (Ali) :	-4.21
Solubility :	0.0162 mg/ml ; 0.0000623 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.07
Solubility :	0.22 mg/ml ; 0.000847 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.8

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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