(5-Chlorothiophen-2-yl)methanol

Introduction

CAS No. :	74168-69-7	MDL No. :	MFCD06202649
Formula :	C5H5ClOS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WMKPGPCVKFXIHD-UHFFFAOYSA-N
M.W :	148.61	Pubchem ID :	12554178
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
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 :	35.46
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) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.89
Log Po/w (XLOGP3) :	1.71
Log Po/w (WLOGP) :	1.74
Log Po/w (MLOGP) :	1.11
Log Po/w (SILICOS-IT) :	3.04
Consensus Log Po/w :	1.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.24
Solubility :	0.865 mg/ml ; 0.00582 mol/l
Class :	Soluble
Log S (Ali) :	-2.34
Solubility :	0.674 mg/ml ; 0.00453 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.09
Solubility :	1.2 mg/ml ; 0.00809 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.23

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

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine