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

Introduction

CAS No. :	354587-72-7	MDL No. :	MFCD19103503
Formula :	C14H17NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DWFFNTQPJJEVQG-UHFFFAOYSA-N
M.W :	247.29	Pubchem ID :	23560816
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.36
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	70.27
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) :	-6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.97
Log Po/w (XLOGP3) :	2.38
Log Po/w (WLOGP) :	2.76
Log Po/w (MLOGP) :	2.04
Log Po/w (SILICOS-IT) :	1.96
Consensus Log Po/w :	2.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.98
Solubility :	0.26 mg/ml ; 0.00105 mol/l
Class :	Soluble
Log S (Ali) :	-3.1
Solubility :	0.196 mg/ml ; 0.000791 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.19
Solubility :	0.159 mg/ml ; 0.000641 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.12

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

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