4-Hydroxy-3-methylbenzaldehyde

Introduction

CAS No. :	15174-69-3	MDL No. :	MFCD00012360
Formula :	C8H8O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BAKYASSDAXQKKY-UHFFFAOYSA-N
M.W :	136.15	Pubchem ID :	139901
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.82
TPSA :	37.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.36
Log Po/w (XLOGP3) :	0.73
Log Po/w (WLOGP) :	1.51
Log Po/w (MLOGP) :	1.12
Log Po/w (SILICOS-IT) :	1.96
Consensus Log Po/w :	1.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.52
Solubility :	4.09 mg/ml ; 0.0301 mol/l
Class :	Very soluble
Log S (Ali) :	-1.09
Solubility :	11.0 mg/ml ; 0.0809 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.13
Solubility :	1.02 mg/ml ; 0.00746 mol/l
Class :	Soluble

Medicinal Chemistry

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

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

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