Thiophen-3-ylmethanol

Introduction

CAS No. :	71637-34-8	MDL No. :	MFCD00014534
Formula :	C5H6OS	Boiling Point :	No data available
Linear Structure Formula :	SC4H3(CH2OH)	InChI Key :	BOWIFWCBNWWZOG-UHFFFAOYSA-N
M.W :	114.17	Pubchem ID :	123570
Synonyms :		Chemical Name :	Thiophen-3-ylmethanol

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	30.45
TPSA :	48.47 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.54
Log Po/w (XLOGP3) :	0.72
Log Po/w (WLOGP) :	1.09
Log Po/w (MLOGP) :	0.46
Log Po/w (SILICOS-IT) :	2.42
Consensus Log Po/w :	1.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.46
Solubility :	3.92 mg/ml ; 0.0344 mol/l
Class :	Very soluble
Log S (Ali) :	-1.32
Solubility :	5.51 mg/ml ; 0.0483 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.44
Solubility :	4.15 mg/ml ; 0.0364 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.01

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

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