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

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Chemoinformaics analysis of Unii-CQ2F5O6yiy


Physiochemical Properties
Molecular Weight 975.132 nRot 9
Heavy Atom Molecular Weight 896.508 nRig 45
Exact Molecular Weight 974.509 nRing 8
Solubility: LogS -1.856 nHRing 3
Solubility: LogP -0.753 No. of Aliphatic Rings 8
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 146 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 68 No. of Aromatic Carbocycles 0
nHetero 20 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 78 No. of Saturated Hetero Cycles 3
No. of Carbon atom 48 No. of Saturated Rings 7
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 20 No. of Arom Bond 0
nHA 20 APOL 148.21
nHD 13 BPOL 89.5341
Medicinal Chemistry Properties
QED 0.087
Synth 6.626
Natural Product Likeliness 2.638
NR-PPAR-gamma 0.395
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.181
Pgp-sub 0.187
HIA 0.999
CACO-2 -6.309
Distribution
MDCK 0.000395307
BBB 0.151
PPB 0.634994
VDSS 0.032
Metabolism
FU 0.126318
CYP1A2-inh 0
CYP1A2-sub 0.118
CYP2c19-inh 0
CYP2c19-sub 0.274
CYP2c9-inh 0
CYP2c9-sub 0.042
CYP2d6-inh 0
CYP2d6-sub 0.063
CYP3a4-inh 0.021
CYP3a4-sub 0.012
Excretion
CL 0.638
T12 0.022
Toxicity
hERG 0.002
Ames 0.067
ROA 0.76
SkinSen 0
Carcinogencity 0.018
EI 0.001
Respiratory 0.01
NR-Aromatase 0.839
Antiviral Prediction
Antiviral Yes
Prediction 0.855181
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