[4-(Trifluoromethyl)phenyl]methanethiol

Introduction

CAS No. :	108499-24-7	MDL No. :	MFCD06798015
Formula :	C8H7F3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SLLFVTOOYVXCPG-UHFFFAOYSA-N
M.W :	192.20	Pubchem ID :	2761422
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.34
TPSA :	38.8 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) :	-5.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.07
Log Po/w (XLOGP3) :	3.07
Log Po/w (WLOGP) :	4.14
Log Po/w (MLOGP) :	3.68
Log Po/w (SILICOS-IT) :	3.44
Consensus Log Po/w :	3.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.2
Solubility :	0.12 mg/ml ; 0.000626 mol/l
Class :	Soluble
Log S (Ali) :	-3.55
Solubility :	0.054 mg/ml ; 0.000281 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.8
Solubility :	0.0303 mg/ml ; 0.000158 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.46

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P311-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:	2810
Hazard Statements:	H302-H315-H319-H331-H335	Packing Group:	Ⅲ
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