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

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Chemoinformaics analysis of Alisolide G


Physiochemical Properties
Molecular Weight 356.55 nRot 0
Heavy Atom Molecular Weight 320.262 nRig 26
Exact Molecular Weight 356.272 nRing 5
Solubility: LogS -6.926 nHRing 1
Solubility: LogP 6.205 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 62 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 26 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 1
No. of Carbon atom 24 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 65.6885
nHD 0 BPOL 38.7195
Medicinal Chemistry Properties
QED 0.398
Synth 5.161
Natural Product Likeliness 2.793
NR-PPAR-gamma 0.015
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.592
Pgp-sub 0
HIA 0.004
CACO-2 -4.86
Distribution
MDCK 0.0000186
BBB 0.792
PPB 0.976455
VDSS 1.452
Metabolism
FU 0.0212048
CYP1A2-inh 0.071
CYP1A2-sub 0.397
CYP2c19-inh 0.168
CYP2c19-sub 0.924
CYP2c9-inh 0.3
CYP2c9-sub 0.631
CYP2d6-inh 0.027
CYP2d6-sub 0.692
CYP3a4-inh 0.497
CYP3a4-sub 0.505
Excretion
CL 18.071
T12 0.018
Toxicity
hERG 0.017
Ames 0.018
ROA 0.341
SkinSen 0.066
Carcinogencity 0.108
EI 0.016
Respiratory 0.91
NR-Aromatase 0.393
Antiviral Prediction
Antiviral Yes
Prediction 0.528114
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