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

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Chemoinformaics analysis of Isogeijerene C


Physiochemical Properties
Molecular Weight 666.849 nRot 4
Heavy Atom Molecular Weight 608.385 nRig 21
Exact Molecular Weight 666.398 nRing 6
Solubility: LogS -7.048 nHRing 1
Solubility: LogP 7.172 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 105 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 47 No. of Aromatic Carbocycles 0
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 58 No. of Saturated Hetero Cycles 1
No. of Carbon atom 36 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 11 No. of Arom Bond 0
nHA 11 APOL 107.616
nHD 8 BPOL 62.526
Medicinal Chemistry Properties
QED 0.433
Synth 4.611
Natural Product Likeliness 2.741
NR-PPAR-gamma 0.007
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.997
Pgp-sub 0
HIA 0.003
CACO-2 -4.97
Distribution
MDCK 0.00000829
BBB 0.153
PPB 1.00538
VDSS 2.434
Metabolism
FU 0.0137571
CYP1A2-inh 0.06
CYP1A2-sub 0.672
CYP2c19-inh 0.198
CYP2c19-sub 0.975
CYP2c9-inh 0.142
CYP2c9-sub 0.425
CYP2d6-inh 0.055
CYP2d6-sub 0.663
CYP3a4-inh 0.509
CYP3a4-sub 0.889
Excretion
CL 11.818
T12 0.023
Toxicity
hERG 0.846
Ames 0.013
ROA 0.115
SkinSen 0.96
Carcinogencity 0.05
EI 0.01
Respiratory 0.966
NR-Aromatase 0.101
Antiviral Prediction
Antiviral Yes
Prediction 0.810813
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