3-Iodo-4,5-dimethoxybenzaldehyde

Introduction

CAS No. :	32024-15-0	MDL No. :	MFCD00674091
Formula :	C9H9IO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MVPNBXPAUYYZAF-UHFFFAOYSA-N
M.W :	292.07	Pubchem ID :	2778113
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.53
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) :	-6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.1
Log Po/w (XLOGP3) :	1.98
Log Po/w (WLOGP) :	2.12
Log Po/w (MLOGP) :	1.69
Log Po/w (SILICOS-IT) :	2.96
Consensus Log Po/w :	2.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.04
Solubility :	0.265 mg/ml ; 0.000908 mol/l
Class :	Soluble
Log S (Ali) :	-2.35
Solubility :	1.3 mg/ml ; 0.00445 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.54
Solubility :	0.0835 mg/ml ; 0.000286 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.05

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

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