4-tert-Butoxybenzyl Alcohol

Introduction

CAS No. :	51503-08-3	MDL No. :	MFCD00082599
Formula :	C11H16O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HXCIWXCKKJLNMH-UHFFFAOYSA-N
M.W :	180.24	Pubchem ID :	3016675
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.52
TPSA :	29.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.49
Log Po/w (XLOGP3) :	2.08
Log Po/w (WLOGP) :	2.2
Log Po/w (MLOGP) :	2.12
Log Po/w (SILICOS-IT) :	2.4
Consensus Log Po/w :	2.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.41
Solubility :	0.699 mg/ml ; 0.00388 mol/l
Class :	Soluble
Log S (Ali) :	-2.33
Solubility :	0.846 mg/ml ; 0.0047 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.18
Solubility :	0.12 mg/ml ; 0.000667 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.17

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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