3,3'-Diindolylmethane

Introduction

CAS No. :	1968-05-4	MDL No. :	MFCD00195766
Formula :	C17H14N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VFTRKSBEFQDZKX-UHFFFAOYSA-N
M.W :	246.31	Pubchem ID :	3071
Synonyms :	DIM;Arundine;HB 236

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.06
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	2.0
Molar Refractivity :	79.61
TPSA :	31.58 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.99
Log Po/w (XLOGP3) :	4.1
Log Po/w (WLOGP) :	4.24
Log Po/w (MLOGP) :	3.0
Log Po/w (SILICOS-IT) :	5.01
Consensus Log Po/w :	3.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.52
Solubility :	0.00745 mg/ml ; 0.0000303 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.47
Solubility :	0.00837 mg/ml ; 0.000034 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.1
Solubility :	0.0000197 mg/ml ; 0.00000008 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.91

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P273-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335-H412	Packing Group:	N/A
GHS Pictogram:

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