2-Methyl-4-(1,1,1,2,3,3,3-heptafluoro-2-propyl)aniline

Introduction

CAS No. :	238098-26-5	MDL No. :	MFCD13185889
Formula :	C10H8F7N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QVAUOEHPYOFAQA-UHFFFAOYSA-N
M.W :	275.17	Pubchem ID :	9925543
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	3
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.71
TPSA :	26.02 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.16
Log Po/w (XLOGP3) :	3.54
Log Po/w (WLOGP) :	6.71
Log Po/w (MLOGP) :	3.74
Log Po/w (SILICOS-IT) :	3.92
Consensus Log Po/w :	4.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.82
Solubility :	0.0412 mg/ml ; 0.00015 mol/l
Class :	Soluble
Log S (Ali) :	-3.77
Solubility :	0.0466 mg/ml ; 0.000169 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.53
Solubility :	0.00821 mg/ml ; 0.0000299 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.59

Signal Word:	Danger	Class:	9
Precautionary Statements:	P273-P302+P352-P305+P351+P338-P314	UN#:	3082
Hazard Statements:	H315-H319-H372-H400	Packing Group:	Ⅲ
GHS Pictogram:

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