84501-28-0 5-(tert-Butyl)-2-hydroxyisophthalaldehyde

Introduction

CAS No. :	84501-28-0	MDL No. :	MFCD01567135
Formula :	C12H14O3	Boiling Point :	-
Linear Structure Formula :	((CH3)3C)(HO)C6H2(CHO)2	InChI Key :	WQNTWZJPCLUXQC-UHFFFAOYSA-N
M.W :	206.24	Pubchem ID :	2798276
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.51
TPSA :	54.37 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) :	-5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.56
Log Po/w (XLOGP3) :	2.71
Log Po/w (WLOGP) :	2.31
Log Po/w (MLOGP) :	1.35
Log Po/w (SILICOS-IT) :	2.91
Consensus Log Po/w :	2.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.92
Solubility :	0.246 mg/ml ; 0.00119 mol/l
Class :	Soluble
Log S (Ali) :	-3.51
Solubility :	0.0645 mg/ml ; 0.000313 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.94
Solubility :	0.239 mg/ml ; 0.00116 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.33

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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