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

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Chemoinformaics analysis of Acutissimin B


Physiochemical Properties
Molecular Weight 1206.89 nRot 2
Heavy Atom Molecular Weight 1168.58 nRig 76
Exact Molecular Weight 1206.14 nRing 13
Solubility: LogS -3.366 nHRing 6
Solubility: LogP 2.485 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 7
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 125 No. of Aliphatic Hetero Cycles 6
No. of Heavy Atom 87 No. of Aromatic Carbocycles 7
nHetero 31 No. of Aromatic Hetero Cycles 0
nBridge Head 6 No. Saturated Carbocycles 0
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 0
No. of Carbon atom 56 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 42
No. of Oxygen atom 31 No. of Arom Bond 42
nHA 31 APOL 143.72
nHD 20 BPOL 52.8779
Medicinal Chemistry Properties
QED 0.067
Synth 4.151
Natural Product Likeliness 1.202
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.22
Pgp-sub 0
HIA 1
CACO-2 -7.507
Distribution
MDCK 0.00000166
BBB 0
PPB 0.974165
VDSS 0.02
Metabolism
FU 0.878999
CYP1A2-inh 0.001
CYP1A2-sub 0.004
CYP2c19-inh 0.002
CYP2c19-sub 0.015
CYP2c9-inh 0.089
CYP2c9-sub 0.013
CYP2d6-inh 0
CYP2d6-sub 0.051
CYP3a4-inh 0.001
CYP3a4-sub 0.009
Excretion
CL 8.185
T12 0.815
Toxicity
hERG 0.002
Ames 0.065
ROA 0
SkinSen 0.956
Carcinogencity 0.002
EI 0.938
Respiratory 0
NR-Aromatase 0.181
Antiviral Prediction
Antiviral Yes
Prediction 0.755787
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