tert-Butyl 3-(hydroxymethyl)-6-methyl-1H-indole-1-carboxylate

Introduction

CAS No. :	914349-04-5	MDL No. :	MFCD05864708
Formula :	C15H19NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YCSDACNYFYHMLH-UHFFFAOYSA-N
M.W :	261.32	Pubchem ID :	40428530
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.4
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	75.23
TPSA :	51.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.01
Log Po/w (XLOGP3) :	2.75
Log Po/w (WLOGP) :	3.07
Log Po/w (MLOGP) :	2.3
Log Po/w (SILICOS-IT) :	2.48
Consensus Log Po/w :	2.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.28
Solubility :	0.137 mg/ml ; 0.000526 mol/l
Class :	Soluble
Log S (Ali) :	-3.49
Solubility :	0.0854 mg/ml ; 0.000327 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.58
Solubility :	0.0691 mg/ml ; 0.000264 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.41

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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