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

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Chemoinformaics analysis of Buddlejasaponin IV


Physiochemical Properties
Molecular Weight 943.134 nRot 9
Heavy Atom Molecular Weight 864.51 nRig 47
Exact Molecular Weight 942.519 nRing 9
Solubility: LogS -4.231 nHRing 4
Solubility: LogP 1.529 No. of Aliphatic Rings 9
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 144 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 66 No. of Aromatic Carbocycles 0
nHetero 18 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 4
No. of Hydrogen atom 78 No. of Saturated Hetero Cycles 4
No. of Carbon atom 48 No. of Saturated Rings 8
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 18 No. of Arom Bond 0
nHA 18 APOL 146.606
nHD 11 BPOL 90.4021
Medicinal Chemistry Properties
QED 0.104
Synth 7.699
Natural Product Likeliness 2.497
NR-PPAR-gamma 0.189
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.289
Pgp-sub 0.819
HIA 0.988
CACO-2 -6.397
Distribution
MDCK 0.000072
BBB 0.073
PPB 0.543971
VDSS 0.219
Metabolism
FU 0.113202
CYP1A2-inh 0
CYP1A2-sub 0.866
CYP2c19-inh 0
CYP2c19-sub 0.28
CYP2c9-inh 0
CYP2c9-sub 0.002
CYP2d6-inh 0
CYP2d6-sub 0.046
CYP3a4-inh 0.226
CYP3a4-sub 0.031
Excretion
CL 0.573
T12 0.848
Toxicity
hERG 0.24
Ames 0.071
ROA 0.121
SkinSen 0.047
Carcinogencity 0.022
EI 0.006
Respiratory 0.983
NR-Aromatase 0.828
Antiviral Prediction
Antiviral Yes
Prediction 0.862809
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