2-(tert-Butyl)-4-chlorophenol

Introduction

CAS No. :	13395-85-2	MDL No. :	MFCD16657845
Formula :	C10H13ClO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YLSXYZWJAZVUBD-UHFFFAOYSA-N
M.W :	184.66	Pubchem ID :	518765
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.74
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) :	-4.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.53
Log Po/w (XLOGP3) :	3.81
Log Po/w (WLOGP) :	3.34
Log Po/w (MLOGP) :	3.32
Log Po/w (SILICOS-IT) :	3.13
Consensus Log Po/w :	3.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.69
Solubility :	0.0378 mg/ml ; 0.000205 mol/l
Class :	Soluble
Log S (Ali) :	-3.93
Solubility :	0.0217 mg/ml ; 0.000118 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.65
Solubility :	0.0414 mg/ml ; 0.000224 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.24

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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