1261976-11-7 5-(4-Hydroxy-3-methylphenyl)thiophene-2-carbaldehyde

Introduction

CAS No. :	1261976-11-7	MDL No. :	MFCD18313179
Formula :	C12H10O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WMFSUIOAALVBME-UHFFFAOYSA-N
M.W :	218.27	Pubchem ID :	53218872
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.08
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.13
TPSA :	65.54 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) :	-5.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.13
Log Po/w (XLOGP3) :	3.07
Log Po/w (WLOGP) :	3.24
Log Po/w (MLOGP) :	1.71
Log Po/w (SILICOS-IT) :	4.32
Consensus Log Po/w :	2.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.54
Solubility :	0.0632 mg/ml ; 0.00029 mol/l
Class :	Soluble
Log S (Ali) :	-4.11
Solubility :	0.0168 mg/ml ; 0.000077 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.95
Solubility :	0.0244 mg/ml ; 0.000112 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.33

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

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