OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of Atroviridin


Physiochemical Properties
Molecular Weight 326.304 nRot 0
Heavy Atom Molecular Weight 312.192 nRig 22
Exact Molecular Weight 326.079 nRing 4
Solubility: LogS -3.663 nHRing 2
Solubility: LogP 4.123 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 24 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 14
No. of Oxygen atom 6 No. of Arom Bond 16
nHA 6 APOL 44.2071
nHD 3 BPOL 18.3849
Medicinal Chemistry Properties
QED 0.433
Synth 3.063
Natural Product Likeliness 2.509
NR-PPAR-gamma 0.951
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.331
Pgp-sub 0
HIA 0.073
CACO-2 -4.862
Distribution
MDCK 0.0000162
BBB 0.012
PPB 0.972966
VDSS 0.552
Metabolism
FU 0.0638237
CYP1A2-inh 0.883
CYP1A2-sub 0.436
CYP2c19-inh 0.16
CYP2c19-sub 0.066
CYP2c9-inh 0.795
CYP2c9-sub 0.9
CYP2d6-inh 0.637
CYP2d6-sub 0.238
CYP3a4-inh 0.34
CYP3a4-sub 0.114
Excretion
CL 1.611
T12 0.677
Toxicity
hERG 0.007
Ames 0.512
ROA 0.599
SkinSen 0.859
Carcinogencity 0.791
EI 0.368
Respiratory 0.224
NR-Aromatase 0.905
Antiviral Prediction
Antiviral Yes
Prediction 0.688733
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