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

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Chemoinformaics analysis of 6-Hydroxysandoricin


Physiochemical Properties
Molecular Weight 604.649 nRot 5
Heavy Atom Molecular Weight 564.329 nRig 30
Exact Molecular Weight 604.252 nRing 5
Solubility: LogS -3.506 nHRing 3
Solubility: LogP 2.209 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 83 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 43 No. of Aromatic Carbocycles 0
nHetero 12 No. of Aromatic Hetero Cycles 1
nBridge Head 2 No. Saturated Carbocycles 2
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 2
No. of Carbon atom 31 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 12 No. of Arom Bond 5
nHA 12 APOL 88.0657
nHD 2 BPOL 54.0163
Medicinal Chemistry Properties
QED 0.211
Synth 6.904
Natural Product Likeliness 2.351
NR-PPAR-gamma 0.928
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.98
Pgp-sub 0.995
HIA 0.071
CACO-2 -5.292
Distribution
MDCK 0.000098
BBB 0.164
PPB 0.618391
VDSS 1.685
Metabolism
FU 0.438102
CYP1A2-inh 0.001
CYP1A2-sub 0.036
CYP2c19-inh 0.003
CYP2c19-sub 0.266
CYP2c9-inh 0.041
CYP2c9-sub 0.04
CYP2d6-inh 0.019
CYP2d6-sub 0.128
CYP3a4-inh 0.053
CYP3a4-sub 0.277
Excretion
CL 4.753
T12 0.043
Toxicity
hERG 0.011
Ames 0.03
ROA 0.982
SkinSen 0.059
Carcinogencity 0.027
EI 0.062
Respiratory 0.976
NR-Aromatase 0.186
Antiviral Prediction
Antiviral Yes
Prediction 0.852576
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