5-(tert-Butyl)-2-hydroxybenzaldehyde

Introduction

CAS No. :	2725-53-3	MDL No. :	MFCD01321335
Formula :	C11H14O2	Boiling Point :	-
Linear Structure Formula :	HOC(OH)C6H3C(CH3)3	InChI Key :	ZVCQQLGWGRTXGC-UHFFFAOYSA-N
M.W :	178.23	Pubchem ID :	1475090
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.12
TPSA :	37.3 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) :	-5.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.98
Log Po/w (XLOGP3) :	3.25
Log Po/w (WLOGP) :	2.5
Log Po/w (MLOGP) :	2.03
Log Po/w (SILICOS-IT) :	2.69
Consensus Log Po/w :	2.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.2
Solubility :	0.112 mg/ml ; 0.000628 mol/l
Class :	Soluble
Log S (Ali) :	-3.71
Solubility :	0.035 mg/ml ; 0.000196 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.98
Solubility :	0.187 mg/ml ; 0.00105 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.2

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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