2,4,6-Trihydroxy-3-methylbenzaldehyde

Introduction

CAS No. :	55743-13-0	MDL No. :	MFCD24674224
Formula :	C8H8O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NUIFJORMHWBUMI-UHFFFAOYSA-N
M.W :	168.15	Pubchem ID :	85844519
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	42.86
TPSA :	77.76 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.21
Log Po/w (XLOGP3) :	1.23
Log Po/w (WLOGP) :	0.92
Log Po/w (MLOGP) :	-0.07
Log Po/w (SILICOS-IT) :	1.0
Consensus Log Po/w :	0.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.96
Solubility :	1.84 mg/ml ; 0.0109 mol/l
Class :	Very soluble
Log S (Ali) :	-2.46
Solubility :	0.582 mg/ml ; 0.00346 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.0
Solubility :	16.7 mg/ml ; 0.0995 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.15

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

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