4-Methylindoline

Introduction

CAS No. :	62108-16-1	MDL No. :	MFCD08437632
Formula :	C9H11N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BSRIUSPUGCAPHE-UHFFFAOYSA-N
M.W :	133.19	Pubchem ID :	583703
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.5
TPSA :	12.03 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) :	-5.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.8
Log Po/w (XLOGP3) :	2.3
Log Po/w (WLOGP) :	1.39
Log Po/w (MLOGP) :	2.06
Log Po/w (SILICOS-IT) :	2.7
Consensus Log Po/w :	2.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.56
Solubility :	0.368 mg/ml ; 0.00276 mol/l
Class :	Soluble
Log S (Ali) :	-2.19
Solubility :	0.859 mg/ml ; 0.00645 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.35
Solubility :	0.0591 mg/ml ; 0.000444 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.29

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310	UN#:	2810
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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