4-(tert-Butyl)benzene-1,2-diol

Introduction

CAS No. :	98-29-3	MDL No. :	MFCD00002201
Formula :	C10H14O2	Boiling Point :	-
Linear Structure Formula :	(HO)2C6H3(C(CH3)3)	InChI Key :	XESZUVZBAMCAEJ-UHFFFAOYSA-N
M.W :	166.22	Pubchem ID :	7381
Synonyms :		Chemical Name :	4-(tert-Butyl)benzene-1,2-diol

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	49.76
TPSA :	40.46 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) :	-5.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.94
Log Po/w (XLOGP3) :	2.68
Log Po/w (WLOGP) :	2.4
Log Po/w (MLOGP) :	2.1
Log Po/w (SILICOS-IT) :	2.02
Consensus Log Po/w :	2.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.86
Solubility :	0.228 mg/ml ; 0.00137 mol/l
Class :	Soluble
Log S (Ali) :	-3.18
Solubility :	0.109 mg/ml ; 0.000658 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.45
Solubility :	0.591 mg/ml ; 0.00356 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.01

Signal Word:	Danger	Class:	9
Precautionary Statements:	P201-P202-P264-P270-P273-P280-P301+P312+P330-P305+P351+P338+P310-P308+P313-P391-P405-P501	UN#:	3077
Hazard Statements:	H302-H318-H351-H410	Packing Group:	Ⅲ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine