2-Phenylthiophene

Introduction

CAS No. :	825-55-8	MDL No. :	MFCD00130080
Formula :	C10H8S	Boiling Point :	-
Linear Structure Formula :	C4H3(C6H5)S	InChI Key :	PJRGDKFLFAYRBV-UHFFFAOYSA-N
M.W :	160.24	Pubchem ID :	69999
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.76
TPSA :	28.24 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) :	-4.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.3
Log Po/w (XLOGP3) :	3.74
Log Po/w (WLOGP) :	3.42
Log Po/w (MLOGP) :	2.95
Log Po/w (SILICOS-IT) :	4.3
Consensus Log Po/w :	3.34

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.86
Solubility :	0.0219 mg/ml ; 0.000137 mol/l
Class :	Soluble
Log S (Ali) :	-4.03
Solubility :	0.0151 mg/ml ; 0.0000944 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.17
Solubility :	0.0108 mg/ml ; 0.0000675 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.82

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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