3'-(Trifluoromethoxy)acetophenone

Introduction

CAS No. :	170141-63-6	MDL No. :	MFCD00042403
Formula :	C9H7F3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UYHTUQHYGKAYJM-UHFFFAOYSA-N
M.W :	204.15	Pubchem ID :	737161
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.32
TPSA :	26.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.11
Log Po/w (XLOGP3) :	3.05
Log Po/w (WLOGP) :	4.05
Log Po/w (MLOGP) :	1.89
Log Po/w (SILICOS-IT) :	2.74
Consensus Log Po/w :	2.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.15
Solubility :	0.146 mg/ml ; 0.000714 mol/l
Class :	Soluble
Log S (Ali) :	-3.27
Solubility :	0.11 mg/ml ; 0.000539 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.37
Solubility :	0.0879 mg/ml ; 0.000431 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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