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

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Chemoinformaics analysis of Picrajavanin C


Physiochemical Properties
Molecular Weight 632.706 nRot 5
Heavy Atom Molecular Weight 592.386 nRig 40
Exact Molecular Weight 632.262 nRing 7
Solubility: LogS -5.183 nHRing 2
Solubility: LogP 4.3 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 86 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 46 No. of Aromatic Carbocycles 2
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 1
No. of Carbon atom 36 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 10 No. of Arom Bond 12
nHA 10 APOL 94.8117
nHD 0 BPOL 54.0163
Medicinal Chemistry Properties
QED 0.328
Synth 5.125
Natural Product Likeliness 1.825
NR-PPAR-gamma 0.033
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 1
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.995
Distribution
MDCK 0.0000632
BBB 0.047
PPB 1.00222
VDSS 2.295
Metabolism
FU 0.0111712
CYP1A2-inh 0.043
CYP1A2-sub 0.159
CYP2c19-inh 0.319
CYP2c19-sub 0.225
CYP2c9-inh 0.305
CYP2c9-sub 0.514
CYP2d6-inh 0.198
CYP2d6-sub 0.144
CYP3a4-inh 0.902
CYP3a4-sub 0.669
Excretion
CL 17.867
T12 0.069
Toxicity
hERG 0.053
Ames 0.005
ROA 0.901
SkinSen 0.017
Carcinogencity 0.038
EI 0.011
Respiratory 0.11
NR-Aromatase 0.594
Antiviral Prediction
Antiviral Yes
Prediction 0.953282
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