Methyl 5-formylthiophene-2-carboxylate

Introduction

CAS No. :	67808-64-4	MDL No. :	MFCD01859942
Formula :	C7H6O3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	APNKWEPRZUSZCJ-UHFFFAOYSA-N
M.W :	170.19	Pubchem ID :	818924
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.14
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.99
TPSA :	71.61 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.57
Log Po/w (XLOGP3) :	1.58
Log Po/w (WLOGP) :	1.35
Log Po/w (MLOGP) :	0.28
Log Po/w (SILICOS-IT) :	2.51
Consensus Log Po/w :	1.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.03
Solubility :	1.59 mg/ml ; 0.00936 mol/l
Class :	Soluble
Log S (Ali) :	-2.69
Solubility :	0.344 mg/ml ; 0.00202 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.69
Solubility :	3.51 mg/ml ; 0.0206 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.32

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

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