2-Hydroxybenzene-1,3,5-tricarbaldehyde

Introduction

CAS No. :	81502-74-1	MDL No. :	MFCD01314207
Formula :	C9H6O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HKAZHQGKWVMFHP-UHFFFAOYSA-N
M.W :	178.14	Pubchem ID :	2794902
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.63
TPSA :	71.44 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 :	No
Log Kp (skin permeation) :	-7.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.23
Log Po/w (XLOGP3) :	0.51
Log Po/w (WLOGP) :	0.83
Log Po/w (MLOGP) :	-0.46
Log Po/w (SILICOS-IT) :	1.83
Consensus Log Po/w :	0.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.41
Solubility :	6.94 mg/ml ; 0.039 mol/l
Class :	Very soluble
Log S (Ali) :	-1.58
Solubility :	4.68 mg/ml ; 0.0263 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.67
Solubility :	3.84 mg/ml ; 0.0216 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.04

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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