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

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Chemoinformaics analysis of momordica anti hiv protein map 30


Physiochemical Properties
Molecular Weight 6709.04 nRot 216
Heavy Atom Molecular Weight 6206.05 nRig 135
Exact Molecular Weight 6704.65 nRing 12
Solubility: LogS 3.332 nHRing 4
Solubility: LogP 10.646 No. of Aliphatic Rings 3
Acid Count 6 No. of Aromatic Rings 9
Base Count 9 No. of Aliphatic Carbocycles Rings 0
Atoms Count 973 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 474 No. of Aromatic Carbocycles 8
nHetero 156 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 499 No. of Saturated Hetero Cycles 3
No. of Carbon atom 318 No. of Saturated Rings 3
No. of Nitrogen atom 71 No. of Arom Atom 53
No. of Oxygen atom 83 No. of Arom Bond 53
nHA 87 APOL 1014.26
nHD 85 BPOL 597.578
Medicinal Chemistry Properties
QED 0.007
Synth 10
Natural Product Likeliness 0.026
NR-PPAR-gamma 0.182
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 1
HIA 1
CACO-2 -10.863
Distribution
MDCK 0.00000157
BBB 0
PPB 0.74047
VDSS -0.412
Metabolism
FU 0.0365149
CYP1A2-inh 0
CYP1A2-sub 0
CYP2c19-inh 0
CYP2c19-sub 0
CYP2c9-inh 0
CYP2c9-sub 0
CYP2d6-inh 0
CYP2d6-sub 0
CYP3a4-inh 0
CYP3a4-sub 0
Excretion
CL -4.757
T12 0.946
Toxicity
hERG 0
Ames 0
ROA 0.098
SkinSen 0
Carcinogencity 0.003
EI 0
Respiratory 0.057
NR-Aromatase 0
Antiviral Prediction
Antiviral Yes
Prediction 0.786318
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