2-Methylpropan-2-amine (E)-3-(1-(5-(2-fluoropropan-2-yl)-3-(2,4,6-trichlorophenyl)isoxazole-4-carbon

Introduction

CAS No. :	1898207-64-1	MDL No. :	MFCD32263044
Formula :	C29H29Cl3FN3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UPPAAWQBZQBNIE-USRGLUTNSA-N
M.W :	608.92	Pubchem ID :	139600317
Synonyms :	DS-1001	Chemical Name :	2-Methylpropan-2-amine (E)-3-(1-(5-(2-fluoropropan-2-yl)-3-(2,4,6-trichlorophenyl)isoxazole-4-carbonyl)-3-methyl-1H-indol-4-yl)acrylate

Physicochemical Properties

Num. heavy atoms :	40
Num. arom. heavy atoms :	20
Fraction Csp3 :	0.28
Num. rotatable bonds :	6
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	158.87
TPSA :	111.35 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.55
Log Po/w (XLOGP3) :	4.61
Log Po/w (WLOGP) :	8.5
Log Po/w (MLOGP) :	5.05
Log Po/w (SILICOS-IT) :	7.08
Consensus Log Po/w :	5.96

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-6.49
Solubility :	0.000195 mg/ml ; 0.000000321 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.67
Solubility :	0.000129 mg/ml ; 0.000000212 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.86
Solubility :	0.000000835 mg/ml ; 0.0000000014 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.58

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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