3-(4-Fluorophenyl)-1-isopropyl-1H-indole

Introduction

CAS No. :	93957-49-4	MDL No. :	MFCD01075733
Formula :	C17H16FN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZDZJOIIBECYKAJ-UHFFFAOYSA-N
M.W :	253.31	Pubchem ID :	736229
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.18
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	78.21
TPSA :	4.93 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.18
Log Po/w (XLOGP3) :	4.43
Log Po/w (WLOGP) :	5.45
Log Po/w (MLOGP) :	4.2
Log Po/w (SILICOS-IT) :	4.5
Consensus Log Po/w :	4.35

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.65
Solubility :	0.00562 mg/ml ; 0.0000222 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.25
Solubility :	0.0142 mg/ml ; 0.000056 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.08
Solubility :	0.00021 mg/ml ; 0.000000828 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.11

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