4,4,5,5,5-Pentafluoropentan-1-ol

Introduction

CAS No. :	148043-73-6	MDL No. :	MFCD00153224
Formula :	C5H7F5O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QROUUECTKRZFHF-UHFFFAOYSA-N
M.W :	178.10	Pubchem ID :	547967
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	27.64
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 :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.52
Log Po/w (XLOGP3) :	2.04
Log Po/w (WLOGP) :	4.06
Log Po/w (MLOGP) :	2.06
Log Po/w (SILICOS-IT) :	2.29
Consensus Log Po/w :	2.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.97
Solubility :	1.93 mg/ml ; 0.0108 mol/l
Class :	Very soluble
Log S (Ali) :	-2.09
Solubility :	1.44 mg/ml ; 0.00807 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.01
Solubility :	1.74 mg/ml ; 0.00975 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.56

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H227-H319	Packing Group:
GHS Pictogram:

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