2-Chloro-4-(tert-pentyl)phenol

Introduction

CAS No. :	5323-65-9	MDL No. :	MFCD00019993
Formula :	C11H15ClO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UKTIQCCWPKUZKD-UHFFFAOYSA-N
M.W :	198.69	Pubchem ID :	220280
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.55
TPSA :	20.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.66
Log Po/w (XLOGP3) :	4.41
Log Po/w (WLOGP) :	3.73
Log Po/w (MLOGP) :	3.6
Log Po/w (SILICOS-IT) :	3.5
Consensus Log Po/w :	3.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.06
Solubility :	0.0173 mg/ml ; 0.0000872 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.55
Solubility :	0.00557 mg/ml ; 0.000028 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.06
Solubility :	0.0174 mg/ml ; 0.0000875 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.45

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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