5-Formylthiophene-2-carbonitrile

Introduction

CAS No. :	21512-16-3	MDL No. :	MFCD09037804
Formula :	C6H3NOS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PZIFYWVUYHMYOA-UHFFFAOYSA-N
M.W :	137.16	Pubchem ID :	12280004
Synonyms :		Chemical Name :	5-Formylthiophene-2-carbonitrile

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	34.42
TPSA :	69.1 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.32
Log Po/w (XLOGP3) :	1.45
Log Po/w (WLOGP) :	1.43
Log Po/w (MLOGP) :	-0.27
Log Po/w (SILICOS-IT) :	2.62
Consensus Log Po/w :	1.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.95
Solubility :	1.54 mg/ml ; 0.0112 mol/l
Class :	Very soluble
Log S (Ali) :	-2.51
Solubility :	0.427 mg/ml ; 0.00311 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.67
Solubility :	2.93 mg/ml ; 0.0213 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.25

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

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