539856-46-7 3,6-Di-tert-butyl 2-methyl 4-(benzyloxy)-8-(chloromethyl)-7,8-dihydropyrrolo[3,2-e]indol

Introduction

CAS No. :	539856-46-7	MDL No. :	N/A
Formula :	C30H35ClN2O7	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OGQAYVUPTQRFRK-UHFFFAOYSA-N
M.W :	571.06	Pubchem ID :	10918841
Synonyms :

Physicochemical Properties

Num. heavy atoms :	40
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.43
Num. rotatable bonds :	12
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	156.94
TPSA :	96.3 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.44
Log Po/w (XLOGP3) :	6.09
Log Po/w (WLOGP) :	6.33
Log Po/w (MLOGP) :	3.93
Log Po/w (SILICOS-IT) :	4.95
Consensus Log Po/w :	5.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.7
Solubility :	0.000113 mg/ml ; 0.000000198 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.89
Solubility :	0.0000073 mg/ml ; 0.0000000128 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.41
Solubility :	0.0000223 mg/ml ; 0.000000039 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.97

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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