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

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Chemoinformaics analysis of Oripavine


Physiochemical Properties
Molecular Weight 297.354 nRot 1
Heavy Atom Molecular Weight 278.202 nRig 22
Exact Molecular Weight 297.137 nRing 5
Solubility: LogS -2.091 nHRing 2
Solubility: LogP 2.483 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 2
Atoms Count 41 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 22 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 19 No. of Saturated Hetero Cycles 1
No. of Carbon atom 18 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 4 APOL 46.2351
nHD 1 BPOL 24.2429
Medicinal Chemistry Properties
QED 0.862
Synth 5.24
Natural Product Likeliness 2.557
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.007
Pgp-sub 0.758
HIA 0.004
CACO-2 -4.798
Distribution
MDCK 0.0000194
BBB 0.997
PPB 0.561457
VDSS 2.676
Metabolism
FU 0.484216
CYP1A2-inh 0.128
CYP1A2-sub 0.486
CYP2c19-inh 0.05
CYP2c19-sub 0.906
CYP2c9-inh 0.033
CYP2c9-sub 0.366
CYP2d6-inh 0.574
CYP2d6-sub 0.901
CYP3a4-inh 0.014
CYP3a4-sub 0.922
Excretion
CL 14.613
T12 0.677
Toxicity
hERG 0.84
Ames 0.33
ROA 0.962
SkinSen 0.718
Carcinogencity 0.851
EI 0.013
Respiratory 0.962
NR-Aromatase 0.015
Antiviral Prediction
Antiviral Yes
Prediction 0.794325
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