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

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Chemoinformaics analysis of Gernacrene A


Physiochemical Properties
Molecular Weight 204.357 nRot 1
Heavy Atom Molecular Weight 180.165 nRig 11
Exact Molecular Weight 204.188 nRing 1
Solubility: LogS -5.636 nHRing 0
Solubility: LogP 6.424 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 39 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 41.053
nHD 0 BPOL 24.077
Medicinal Chemistry Properties
QED 0.525
Synth 3.705
Natural Product Likeliness 2.218
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.894
Pgp-sub 0
HIA 0.003
CACO-2 -4.447
Distribution
MDCK 0.0000143
BBB 0.5
PPB 0.97233
VDSS 5.753
Metabolism
FU 0.0240781
CYP1A2-inh 0.803
CYP1A2-sub 0.379
CYP2c19-inh 0.429
CYP2c19-sub 0.659
CYP2c9-inh 0.285
CYP2c9-sub 0.874
CYP2d6-inh 0.043
CYP2d6-sub 0.787
CYP3a4-inh 0.321
CYP3a4-sub 0.219
Excretion
CL 10.946
T12 0.087
Toxicity
hERG 0.029
Ames 0.004
ROA 0.009
SkinSen 0.851
Carcinogencity 0.926
EI 0.946
Respiratory 0.038
NR-Aromatase 0.019
Antiviral Prediction
Antiviral Yes
Prediction 0.775704
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