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

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Chemoinformaics analysis of Clavatine


Physiochemical Properties
Molecular Weight 263.381 nRot 0
Heavy Atom Molecular Weight 238.181 nRig 20
Exact Molecular Weight 263.189 nRing 4
Solubility: LogS -3.458 nHRing 2
Solubility: LogP 2.561 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 2
Atoms Count 44 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 2
No. of Hydrogen atom 25 No. of Saturated Hetero Cycles 2
No. of Carbon atom 16 No. of Saturated Rings 4
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 3 APOL 46.0938
nHD 1 BPOL 27.6582
Medicinal Chemistry Properties
QED 0.726
Synth 5.652
Natural Product Likeliness 2.336
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.028
Pgp-sub 0.001
HIA 0.016
CACO-2 -4.689
Distribution
MDCK 0.0000116
BBB 0.984
PPB 0.190812
VDSS 2.949
Metabolism
FU 0.743268
CYP1A2-inh 0.036
CYP1A2-sub 0.863
CYP2c19-inh 0.244
CYP2c19-sub 0.95
CYP2c9-inh 0.211
CYP2c9-sub 0.178
CYP2d6-inh 0.31
CYP2d6-sub 0.607
CYP3a4-inh 0.457
CYP3a4-sub 0.922
Excretion
CL 11.682
T12 0.219
Toxicity
hERG 0.023
Ames 0.047
ROA 0.729
SkinSen 0.28
Carcinogencity 0.673
EI 0.034
Respiratory 0.814
NR-Aromatase 0.169
Antiviral Prediction
Antiviral Yes
Prediction 0.60502
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