7-Fluoroindoline hydrochloride

Introduction

CAS No. :	1820711-83-8	MDL No. :	MFCD27923560
Formula :	C8H9ClFN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JTDIKWUTNZYHMM-UHFFFAOYSA-N
M.W :	173.62	Pubchem ID :	72207127
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.46
TPSA :	12.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.84
Log Po/w (WLOGP) :	2.44
Log Po/w (MLOGP) :	2.49
Log Po/w (SILICOS-IT) :	2.64
Consensus Log Po/w :	2.08

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.11
Solubility :	0.135 mg/ml ; 0.000778 mol/l
Class :	Soluble
Log S (Ali) :	-2.75
Solubility :	0.308 mg/ml ; 0.00177 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.25
Solubility :	0.0979 mg/ml ; 0.000564 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.47

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

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