3-(Thiophen-3-yl)benzaldehyde

Introduction

CAS No. :	129746-42-5	MDL No. :	MFCD04039150
Formula :	C11H8OS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HOQKGZHXQLZFBT-UHFFFAOYSA-N
M.W :	188.25	Pubchem ID :	4547526
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.14
TPSA :	45.31 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.05
Log Po/w (XLOGP3) :	2.69
Log Po/w (WLOGP) :	3.23
Log Po/w (MLOGP) :	2.09
Log Po/w (SILICOS-IT) :	4.36
Consensus Log Po/w :	2.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.2
Solubility :	0.12 mg/ml ; 0.000637 mol/l
Class :	Soluble
Log S (Ali) :	-3.29
Solubility :	0.0956 mg/ml ; 0.000508 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.13
Solubility :	0.0138 mg/ml ; 0.0000735 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.97

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

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