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

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Chemoinformaics analysis of 29-norcycloartanol


Physiochemical Properties
Molecular Weight 414.718 nRot 5
Heavy Atom Molecular Weight 364.318 nRig 22
Exact Molecular Weight 414.386 nRing 5
Solubility: LogS -6.955 nHRing 0
Solubility: LogP 8.14 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 80 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 30 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 5
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 0
No. of Carbon atom 29 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 82.5716
nHD 1 BPOL 50.1604
Medicinal Chemistry Properties
QED 0.485
Synth 5.383
Natural Product Likeliness 3.207
NR-PPAR-gamma 0.007
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.077
Pgp-sub 0
HIA 0.003
CACO-2 -4.888
Distribution
MDCK 0.0000132
BBB 0.081
PPB 0.940194
VDSS 1.453
Metabolism
FU 0.0146104
CYP1A2-inh 0.078
CYP1A2-sub 0.237
CYP2c19-inh 0.129
CYP2c19-sub 0.953
CYP2c9-inh 0.203
CYP2c9-sub 0.133
CYP2d6-inh 0.12
CYP2d6-sub 0.119
CYP3a4-inh 0.908
CYP3a4-sub 0.673
Excretion
CL 10.955
T12 0.04
Toxicity
hERG 0.984
Ames 0.006
ROA 0.093
SkinSen 0.959
Carcinogencity 0.221
EI 0.465
Respiratory 0.913
NR-Aromatase 0.161
Antiviral Prediction
Antiviral No
Prediction 0.638121
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