3,4,5-Trihydroxybenzaldehyde hydrate

Introduction

CAS No. :	207742-88-9	MDL No. :	MFCD00149124
Formula :	C7H8O5	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OSEOMYNJYKADOS-UHFFFAOYSA-N
M.W :	172.14	Pubchem ID :	16211737
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	4.0
Molar Refractivity :	40.95
TPSA :	86.99 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) :	-7.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.12
Log Po/w (XLOGP3) :	0.16
Log Po/w (WLOGP) :	0.55
Log Po/w (MLOGP) :	-1.24
Log Po/w (SILICOS-IT) :	0.55
Consensus Log Po/w :	0.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.31
Solubility :	8.39 mg/ml ; 0.0487 mol/l
Class :	Very soluble
Log S (Ali) :	-1.54
Solubility :	4.92 mg/ml ; 0.0286 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.6
Solubility :	42.7 mg/ml ; 0.248 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.1

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

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