79815-20-6 (S)-Indoline-2-carboxylic acid

Introduction

CAS No. :	79815-20-6	MDL No. :	MFCD00070578
Formula :	C9H9NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QNRXNRGSOJZINA-QMMMGPOBSA-N
M.W :	163.17	Pubchem ID :	2733920
Synonyms :		Chemical Name :	(S)-Indoline-2-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	48.11
TPSA :	49.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.93
Log Po/w (XLOGP3) :	1.57
Log Po/w (WLOGP) :	0.54
Log Po/w (MLOGP) :	-1.24
Log Po/w (SILICOS-IT) :	1.11
Consensus Log Po/w :	0.58

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.14
Solubility :	1.17 mg/ml ; 0.00717 mol/l
Class :	Soluble
Log S (Ali) :	-2.22
Solubility :	0.992 mg/ml ; 0.00608 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.13
Solubility :	1.2 mg/ml ; 0.00736 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.9

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P260-P201-P280-P308+P313-P362+P364-P333+P313	UN#:	N/A
Hazard Statements:	H373-H317-H361	Packing Group:	N/A
GHS Pictogram:

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