7310-95-4 2-Hydroxy-5-methylisophthalaldehyde

Introduction

CAS No. :	7310-95-4	MDL No. :	MFCD00016596
Formula :	C9H8O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZBOUXALQDLLARY-UHFFFAOYSA-N
M.W :	164.16	Pubchem ID :	81744
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.21
TPSA :	54.37 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) :	-6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.98
Log Po/w (XLOGP3) :	1.41
Log Po/w (WLOGP) :	1.33
Log Po/w (MLOGP) :	0.47
Log Po/w (SILICOS-IT) :	2.12
Consensus Log Po/w :	1.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.98
Solubility :	1.7 mg/ml ; 0.0104 mol/l
Class :	Very soluble
Log S (Ali) :	-2.16
Solubility :	1.15 mg/ml ; 0.00698 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.1
Solubility :	1.31 mg/ml ; 0.00798 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:	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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