Benzene-1,3,5-tricarbaldehyde

Introduction

CAS No. :	3163-76-6	MDL No. :	MFCD00182470
Formula :	C9H6O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AEKQNAANFVOBCU-UHFFFAOYSA-N
M.W :	162.14	Pubchem ID :	2747968
Synonyms :		Chemical Name :	Benzene-1,3,5-tricarbaldehyde

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.6
TPSA :	51.21 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.59
Log Po/w (XLOGP3) :	0.31
Log Po/w (WLOGP) :	1.12
Log Po/w (MLOGP) :	0.12
Log Po/w (SILICOS-IT) :	2.3
Consensus Log Po/w :	0.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.21
Solubility :	9.94 mg/ml ; 0.0613 mol/l
Class :	Very soluble
Log S (Ali) :	-0.95
Solubility :	18.3 mg/ml ; 0.113 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.23
Solubility :	0.948 mg/ml ; 0.00585 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:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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