3-(3-(Trifluoromethyl)phenyl)propan-1-ol

Introduction

CAS No. :	78573-45-2	MDL No. :	MFCD08706408
Formula :	C10H11F3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QWXKQVIMGVVIBX-UHFFFAOYSA-N
M.W :	204.19	Pubchem ID :	18755618
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.19
TPSA :	20.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.23
Log Po/w (XLOGP3) :	2.74
Log Po/w (WLOGP) :	3.78
Log Po/w (MLOGP) :	3.19
Log Po/w (SILICOS-IT) :	3.39
Consensus Log Po/w :	3.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.89
Solubility :	0.266 mg/ml ; 0.0013 mol/l
Class :	Soluble
Log S (Ali) :	-2.82
Solubility :	0.31 mg/ml ; 0.00152 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.93
Solubility :	0.024 mg/ml ; 0.000118 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.42

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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