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

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Chemoinformaics analysis of Clivimine


Physiochemical Properties
Molecular Weight 793.826 nRot 4
Heavy Atom Molecular Weight 750.482 nRig 58
Exact Molecular Weight 793.285 nRing 11
Solubility: LogS -3.519 nHRing 7
Solubility: LogP 4.653 No. of Aliphatic Rings 8
Acid Count 0 No. of Aromatic Rings 3
Base Count 2 No. of Aliphatic Carbocycles Rings 2
Atoms Count 101 No. of Aliphatic Hetero Cycles 6
No. of Heavy Atom 58 No. of Aromatic Carbocycles 2
nHetero 15 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 43 No. of Saturated Hetero Cycles 2
No. of Carbon atom 43 No. of Saturated Rings 4
No. of Nitrogen atom 3 No. of Arom Atom 18
No. of Oxygen atom 12 No. of Arom Bond 18
nHA 15 APOL 113.406
nHD 0 BPOL 65.0579
Medicinal Chemistry Properties
QED 0.272
Synth 5.641
Natural Product Likeliness 0.686
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.726
Pgp-sub 0.029
HIA 0.004
CACO-2 -5.134
Distribution
MDCK 0.000055
BBB 0.469
PPB 0.837136
VDSS 2.214
Metabolism
FU 0.0574982
CYP1A2-inh 0.072
CYP1A2-sub 0.326
CYP2c19-inh 0.242
CYP2c19-sub 0.811
CYP2c9-inh 0.118
CYP2c9-sub 0.761
CYP2d6-inh 0.953
CYP2d6-sub 0.767
CYP3a4-inh 0.964
CYP3a4-sub 0.637
Excretion
CL 13.701
T12 0.073
Toxicity
hERG 0.955
Ames 0.01
ROA 0.14
SkinSen 0.023
Carcinogencity 0.204
EI 0.005
Respiratory 0.382
NR-Aromatase 0.006
Antiviral Prediction
Antiviral Yes
Prediction 0.823555
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