tert-Butyl 4-chloro-2-(hydroxymethyl)-1H-indole-1-carboxylate

Introduction

CAS No. :	870535-27-6	MDL No. :	MFCD30489086
Formula :	C14H16ClNO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MJELCIINMGHXDG-UHFFFAOYSA-N
M.W :	281.74	Pubchem ID :	123134776
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
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 :	75.28
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) :	-5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.82
Log Po/w (XLOGP3) :	3.05
Log Po/w (WLOGP) :	3.42
Log Po/w (MLOGP) :	2.57
Log Po/w (SILICOS-IT) :	2.61
Consensus Log Po/w :	2.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.59
Solubility :	0.0716 mg/ml ; 0.000254 mol/l
Class :	Soluble
Log S (Ali) :	-3.8
Solubility :	0.045 mg/ml ; 0.00016 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.8
Solubility :	0.0447 mg/ml ; 0.000158 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.43

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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