tert-Butyl 4-fluoro-1H-indole-1-carboxylate

Introduction

CAS No. :	129822-45-3	MDL No. :	MFCD18782887
Formula :	C13H14FNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HWVFAXLKBJQDMB-UHFFFAOYSA-N
M.W :	235.25	Pubchem ID :	14710388
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.31
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.1
TPSA :	31.23 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) :	-5.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.0
Log Po/w (XLOGP3) :	3.37
Log Po/w (WLOGP) :	3.98
Log Po/w (MLOGP) :	3.03
Log Po/w (SILICOS-IT) :	2.48
Consensus Log Po/w :	3.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.62
Solubility :	0.057 mg/ml ; 0.000242 mol/l
Class :	Soluble
Log S (Ali) :	-3.7
Solubility :	0.0465 mg/ml ; 0.000198 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.64
Solubility :	0.0534 mg/ml ; 0.000227 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.27

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine