Plant List having: 9-amino

Sl. No. Plant Name
1 Acacia concinna


Details of : 9-amino

Canonical Smiles : CN(C)C1C2CC3CC4=C(C=C(C(=C4C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)O)O)O)N)N(C)C.Cl

Inchi Key : MQRUQMWLTBRONP-KBTHSJHISA-N

IUPAC : (4S,4aS,5aR,12aR)-9-amino-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride

Pubchem ID : 54735209

Smiles : CN(C)C1C2CC3CC4=C(C=C(C(=C4C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)O)O)O)N)N(C)C.Cl

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PHYSICOCHEMICAL PROPERTIES

Molecular Weight : 472.2
Volume : 456.565
Density : 1.034
nHA : 11
nHD : 8
nRot : 3
nRing : 4
Max Ring : 18
nHet: 11
fChar : 0
nRig : 24
Flexibility : 0.125
Stereo Centers : 5
TPSA : 190.65
logS : -2.499
logP: 0.076
logD7.4 : -0.538
ABSORPTION

Caco-2 Permeability : -6.303
MDCK Permeability : 0.00000395094
Pgp-inhibitor : 0.001
Pgp-substrate : 0.998
HIA : 0.148
F20% : 0.007
F30% : 0.011
DISTRIBUTION

PPB : 0.784102
VD : 1.615
BBB Penetration : 0.085
Fu : 0.278838
METABOLISM

CYP 1A2 inhibitor : 0.018
CYP 1A2 substrate : 0.077
CYP 2C19 inhibitor : 0.016
CYP 2C19 substrate : 0.065
CYP 2C9 inhibitor : 0.032
CYP 2C9 substrate : 0.13
CYP 2D6 inhibitor : 0.004
CYP 2D6 substrate : 0.217
CYP 3A4 inhibitor : 0.007
CYP 3A4 substrate : 0.175
MEDICINAL CHEMISTRY

QED : 0.184
SAscore : 4.81
Fsp : 0.435
MCE-18 : 107.636
NPscore : 0.997
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 4
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY

hERG Blockers : 0.032
H-HT : 0.118
DILI : 0.888
AMES Toxicity : 0.058
Rat Oral Acute Toxicity : 0.64
FDAMDD : 0.677
Skin Sensitization : 0.186
Carcinogencity : 0.116
Eye Corrosion : 0.003
Eye Irritation : 0.009
Respiratory Toxicity : 0.908
Bioconcentration Factor : 0.092
IGC50 : 3.845
LC50FM : 4.96
LC50DM : 5.246
NR-AR : 0
NR-AR-LBD: 0.363
NR-AhR : 0.742
NR-Aromatase : 0.003
NR-ER : 0.036
NR-ER-LBD : 0.187
NR-PPAR-gamma : 0.126
SR-ARE : 0.667
SR-ATAD5 : 0.44
SR-HSE : 0.016
SR-MMP : 0.942
SR-p53 : 0.825
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 9
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 9
Non Biodegradable Rule : 3
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 7
EXCRETION

CL : 1.979
t1/2 : 0.076