1205-17-0 2-Methyl-3-(3,4-methylenedioxyphenyl)propionaldehyde

Introduction

CAS No. :	1205-17-0	MDL No. :	MFCD00067053
Formula :	C11H12O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BOPPSUHPZARXTH-UHFFFAOYSA-N
M.W :	192.21	Pubchem ID :	64805
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.09
TPSA :	35.53 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) :	-5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.13
Log Po/w (XLOGP3) :	2.15
Log Po/w (WLOGP) :	1.79
Log Po/w (MLOGP) :	1.43
Log Po/w (SILICOS-IT) :	2.86
Consensus Log Po/w :	2.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.51
Solubility :	0.6 mg/ml ; 0.00312 mol/l
Class :	Soluble
Log S (Ali) :	-2.53
Solubility :	0.569 mg/ml ; 0.00296 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.94
Solubility :	0.22 mg/ml ; 0.00114 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.49

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

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