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

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Chemoinformaics analysis of Isocyasterone


Physiochemical Properties
Molecular Weight 520.663 nRot 4
Heavy Atom Molecular Weight 476.311 nRig 27
Exact Molecular Weight 520.304 nRing 5
Solubility: LogS -3.236 nHRing 1
Solubility: LogP 1.686 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 81 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 37 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 1
No. of Carbon atom 29 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 8 No. of Arom Bond 0
nHA 8 APOL 84.1849
nHD 5 BPOL 47.6131
Medicinal Chemistry Properties
QED 0.28
Synth 5.719
Natural Product Likeliness 3.33
NR-PPAR-gamma 0.675
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.006
Pgp-sub 0.187
HIA 0.741
CACO-2 -4.923
Distribution
MDCK 0.0000656
BBB 0.92
PPB 0.713024
VDSS 1.162
Metabolism
FU 0.199981
CYP1A2-inh 0.002
CYP1A2-sub 0.338
CYP2c19-inh 0.004
CYP2c19-sub 0.829
CYP2c9-inh 0.009
CYP2c9-sub 0.12
CYP2d6-inh 0
CYP2d6-sub 0.108
CYP3a4-inh 0.183
CYP3a4-sub 0.895
Excretion
CL 3.517
T12 0.121
Toxicity
hERG 0.016
Ames 0.042
ROA 0.881
SkinSen 0.015
Carcinogencity 0.037
EI 0.006
Respiratory 0.576
NR-Aromatase 0.737
Antiviral Prediction
Antiviral Yes
Prediction 0.6954
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