1-Methyl-2-(trifluoromethyl)benzene

Introduction

CAS No. :	13630-19-8	MDL No. :	MFCD00153204
Formula :	C8H7F3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DVFVNJHIVAPTMS-UHFFFAOYSA-N
M.W :	160.14	Pubchem ID :	2775324
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	36.41
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-5.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.1
Log Po/w (XLOGP3) :	3.17
Log Po/w (WLOGP) :	4.17
Log Po/w (MLOGP) :	3.68
Log Po/w (SILICOS-IT) :	3.28
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) :	-3.17
Solubility :	0.109 mg/ml ; 0.00068 mol/l
Class :	Soluble
Log S (Ali) :	-2.84
Solubility :	0.231 mg/ml ; 0.00144 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.66
Solubility :	0.0351 mg/ml ; 0.000219 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	3
Precautionary Statements:	P242-P261-P264-P271-P280-P304+P340-P305+P351+P338-P312-P363-P370+P378-P403+P233-P501	UN#:	1993
Hazard Statements:	H225-H315-H319-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