1-Iodo-5-isopropyl-2,4-dimethoxybenzene

Introduction

CAS No. :	1155371-47-3	MDL No. :	MFCD31568528
Formula :	C11H15IO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QBTLWHYKYLZHKG-UHFFFAOYSA-N
M.W :	306.14	Pubchem ID :	68900806
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	66.72
TPSA :	18.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.14
Log Po/w (XLOGP3) :	3.64
Log Po/w (WLOGP) :	3.43
Log Po/w (MLOGP) :	3.21
Log Po/w (SILICOS-IT) :	3.81
Consensus Log Po/w :	3.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.15
Solubility :	0.0217 mg/ml ; 0.0000707 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.72
Solubility :	0.0589 mg/ml ; 0.000192 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.41
Solubility :	0.0119 mg/ml ; 0.0000387 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.25

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

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine