(5,5'-(Furan-2,5-diyl)bis(thiophene-5,2-diyl))dimethanol

Introduction

CAS No. :	213261-59-7	MDL No. :	MFCD03235294
Formula :	C14H12O3S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KZENBFUSKMWCJF-UHFFFAOYSA-N
M.W :	292.37	Pubchem ID :	374536
Synonyms :	NSC 652287;2,5-bis(5-hydroxymethyl-2-thienyl) Furan;Reactivation of p53 and Induction of Tumor Cell Apoptosis	Chemical Name :	(5,5'-(Furan-2,5-diyl)bis(thiophene-5,2-diyl))dimethanol

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.14
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	77.59
TPSA :	110.08 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.76
Log Po/w (XLOGP3) :	2.04
Log Po/w (WLOGP) :	3.42
Log Po/w (MLOGP) :	1.02
Log Po/w (SILICOS-IT) :	5.52
Consensus Log Po/w :	2.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.26
Solubility :	0.161 mg/ml ; 0.000552 mol/l
Class :	Soluble
Log S (Ali) :	-3.98
Solubility :	0.0306 mg/ml ; 0.000105 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.84
Solubility :	0.00427 mg/ml ; 0.0000146 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.48

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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