4-Nitrothiophene-2-carbaldehyde

Introduction

CAS No. :	57500-53-5	MDL No. :	MFCD01859813
Formula :	C5H3NO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YVNHJYYUGAEESI-UHFFFAOYSA-N
M.W :	157.15	Pubchem ID :	818857
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.53
TPSA :	91.13 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.63
Log Po/w (XLOGP3) :	1.23
Log Po/w (WLOGP) :	1.47
Log Po/w (MLOGP) :	-0.82
Log Po/w (SILICOS-IT) :	0.57
Consensus Log Po/w :	0.62

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.83
Solubility :	2.34 mg/ml ; 0.0149 mol/l
Class :	Very soluble
Log S (Ali) :	-2.74
Solubility :	0.285 mg/ml ; 0.00181 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.98
Solubility :	16.3 mg/ml ; 0.104 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.62

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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