1-(4-Methoxybenzyl)-5-(trifluoromethoxy)indoline-2,3-dione

Introduction

CAS No. :	1160247-92-6	MDL No. :	MFCD16618396
Formula :	C17H12F3NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CKLGZXFOLMHCMC-UHFFFAOYSA-N
M.W :	351.28	Pubchem ID :	42633508
Synonyms :	HY-12157;M5 PAM;VU0238429, VU 0238429, VU-0238429;ML129	Chemical Name :	1-(4-Methoxybenzyl)-5-(trifluoromethoxy)indoline-2,3-dione

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.18
Num. rotatable bonds :	5
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	84.72
TPSA :	55.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.6
Log Po/w (XLOGP3) :	3.55
Log Po/w (WLOGP) :	4.05
Log Po/w (MLOGP) :	1.62
Log Po/w (SILICOS-IT) :	3.47
Consensus Log Po/w :	3.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.28
Solubility :	0.0185 mg/ml ; 0.0000525 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.41
Solubility :	0.0137 mg/ml ; 0.0000391 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.7
Solubility :	0.000704 mg/ml ; 0.000002 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.4

Signal Word:	Danger	Class:	9
Precautionary Statements:	P501-P273-P260-P270-P264-P280-P391-P314-P337+P313-P305+P351+P338-P301+P312+P330	UN#:	3077
Hazard Statements:	H302-H319-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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