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Chemoinformaics analysis of Dihydroactiniolide


Physiochemical Properties
Molecular Weight 180.247 nRot 0
Heavy Atom Molecular Weight 164.119 nRig 11
Exact Molecular Weight 180.115 nRing 2
Solubility: LogS -3.114 nHRing 1
Solubility: LogP 2.93 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 29 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 30.6427
nHD 0 BPOL 18.6553
Medicinal Chemistry Properties
QED 0.535
Synth 3.747
Natural Product Likeliness 2.615
NR-PPAR-gamma 0.834
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.283
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.602
Distribution
MDCK 0.0000276
BBB 0.61
PPB 0.828023
VDSS 1.662
Metabolism
FU 0.312414
CYP1A2-inh 0.098
CYP1A2-sub 0.852
CYP2c19-inh 0.528
CYP2c19-sub 0.92
CYP2c9-inh 0.25
CYP2c9-sub 0.385
CYP2d6-inh 0.023
CYP2d6-sub 0.144
CYP3a4-inh 0.093
CYP3a4-sub 0.38
Excretion
CL 7.738
T12 0.468
Toxicity
hERG 0.022
Ames 0.074
ROA 0.275
SkinSen 0.236
Carcinogencity 0.629
EI 0.822
Respiratory 0.815
NR-Aromatase 0.532
Antiviral Prediction
Antiviral No
Prediction 0.782809
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