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

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Chemoinformaics analysis of cassumunin B


Physiochemical Properties
Molecular Weight 588.653 nRot 14
Heavy Atom Molecular Weight 552.365 nRig 23
Exact Molecular Weight 588.236 nRing 3
Solubility: LogS -5.453 nHRing 0
Solubility: LogP 4.132 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 79 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 43 No. of Aromatic Carbocycles 3
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 0
No. of Carbon atom 34 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 18
No. of Oxygen atom 9 No. of Arom Bond 18
nHA 9 APOL 88.0025
nHD 2 BPOL 46.5315
Medicinal Chemistry Properties
QED 0.167
Synth 3.53
Natural Product Likeliness 0.885
NR-PPAR-gamma 0.972
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.995
Pgp-sub 0.943
HIA 0.083
CACO-2 -5.165
Distribution
MDCK 0.0000224
BBB 0.003
PPB 0.939398
VDSS 0.327
Metabolism
FU 0.0369291
CYP1A2-inh 0.087
CYP1A2-sub 0.954
CYP2c19-inh 0.309
CYP2c19-sub 0.816
CYP2c9-inh 0.739
CYP2c9-sub 0.927
CYP2d6-inh 0.006
CYP2d6-sub 0.927
CYP3a4-inh 0.855
CYP3a4-sub 0.924
Excretion
CL 10.294
T12 0.878
Toxicity
hERG 0.227
Ames 0.09
ROA 0.597
SkinSen 0.95
Carcinogencity 0.282
EI 0.061
Respiratory 0.963
NR-Aromatase 0.803
Antiviral Prediction
Antiviral Yes
Prediction 0.814498
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