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

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Chemoinformaics analysis of Mooniine B


Physiochemical Properties
Molecular Weight 600.756 nRot 7
Heavy Atom Molecular Weight 556.404 nRig 37
Exact Molecular Weight 600.32 nRing 7
Solubility: LogS -4.075 nHRing 4
Solubility: LogP 3.897 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 2
Base Count 2 No. of Aliphatic Carbocycles Rings 1
Atoms Count 88 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 44 No. of Aromatic Carbocycles 2
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 1
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 4
No. of Carbon atom 36 No. of Saturated Rings 5
No. of Nitrogen atom 2 No. of Arom Atom 12
No. of Oxygen atom 6 No. of Arom Bond 12
nHA 8 APOL 96.4709
nHD 0 BPOL 55.3731
Medicinal Chemistry Properties
QED 0.335
Synth 5.843
Natural Product Likeliness 0.965
NR-PPAR-gamma 0.001
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.999
Pgp-sub 0.428
HIA 0.02
CACO-2 -5.058
Distribution
MDCK 0.000112753
BBB 0.053
PPB 0.844845
VDSS 1.833
Metabolism
FU 0.0742642
CYP1A2-inh 0.006
CYP1A2-sub 0.03
CYP2c19-inh 0.041
CYP2c19-sub 0.838
CYP2c9-inh 0.059
CYP2c9-sub 0.075
CYP2d6-inh 0.973
CYP2d6-sub 0.866
CYP3a4-inh 0.685
CYP3a4-sub 0.924
Excretion
CL 3.507
T12 0.004
Toxicity
hERG 0.501
Ames 0.011
ROA 0.49
SkinSen 0.957
Carcinogencity 0.177
EI 0.007
Respiratory 0.74
NR-Aromatase 0
Antiviral Prediction
Antiviral Yes
Prediction 0.865124
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