84-83-3 1,3,3-Trimethyl-2-(formylmethylene)indoline

Introduction

CAS No. :	84-83-3	MDL No. :	MFCD00071813
Formula :	C13H15NO	Boiling Point :	-
Linear Structure Formula :	C8H4(CH3)3NCHCHO	InChI Key :	-
M.W :	201.26	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.31
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	65.27
TPSA :	20.31 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.33
Log Po/w (XLOGP3) :	2.53
Log Po/w (WLOGP) :	2.12
Log Po/w (MLOGP) :	2.11
Log Po/w (SILICOS-IT) :	2.75
Consensus Log Po/w :	2.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.91
Solubility :	0.247 mg/ml ; 0.00123 mol/l
Class :	Soluble
Log S (Ali) :	-2.6
Solubility :	0.502 mg/ml ; 0.00249 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.42
Solubility :	0.0767 mg/ml ; 0.000381 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.31

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

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