2-(tert-Butyl)-1H-indole

Introduction

CAS No. :	1805-65-8	MDL No. :	MFCD04004060
Formula :	C12H15N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WVPGIDWFLXGCLA-UHFFFAOYSA-N
M.W :	173.25	Pubchem ID :	594166
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.57
TPSA :	15.79 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.42
Log Po/w (XLOGP3) :	3.76
Log Po/w (WLOGP) :	3.47
Log Po/w (MLOGP) :	2.76
Log Po/w (SILICOS-IT) :	3.69
Consensus Log Po/w :	3.22

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.73
Solubility :	0.0323 mg/ml ; 0.000187 mol/l
Class :	Soluble
Log S (Ali) :	-3.78
Solubility :	0.0285 mg/ml ; 0.000164 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.49
Solubility :	0.00562 mg/ml ; 0.0000324 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.44

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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