3-(Thiophen-2-yl)propan-1-ol

Introduction

CAS No. :	19498-72-7	MDL No. :	MFCD09927267
Formula :	C7H10OS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BQFZLZCBCSKUPL-UHFFFAOYSA-N
M.W :	142.22	Pubchem ID :	13109866
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.43
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.06
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) :	-5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.91
Log Po/w (XLOGP3) :	2.01
Log Po/w (WLOGP) :	1.67
Log Po/w (MLOGP) :	1.19
Log Po/w (SILICOS-IT) :	2.97
Consensus Log Po/w :	1.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.2
Solubility :	0.895 mg/ml ; 0.00629 mol/l
Class :	Soluble
Log S (Ali) :	-2.65
Solubility :	0.315 mg/ml ; 0.00221 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.28
Solubility :	0.746 mg/ml ; 0.00525 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.88

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