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

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Chemoinformaics analysis of (-)-CRISTACARPIN


Physiochemical Properties
Molecular Weight 354.402 nRot 3
Heavy Atom Molecular Weight 332.226 nRig 21
Exact Molecular Weight 354.147 nRing 4
Solubility: LogS -3.503 nHRing 2
Solubility: LogP 4.231 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 48 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 26 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 5 No. of Arom Bond 12
nHA 5 APOL 53.7494
nHD 2 BPOL 27.2786
Medicinal Chemistry Properties
QED 0.824
Synth 3.729
Natural Product Likeliness 2.55
NR-PPAR-gamma 0.404
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.006
Pgp-sub 0.018
HIA 0.011
CACO-2 -4.716
Distribution
MDCK 0.000014
BBB 0.069
PPB 0.960618
VDSS 2.208
Metabolism
FU 0.0528238
CYP1A2-inh 0.811
CYP1A2-sub 0.819
CYP2c19-inh 0.927
CYP2c19-sub 0.786
CYP2c9-inh 0.791
CYP2c9-sub 0.937
CYP2d6-inh 0.735
CYP2d6-sub 0.908
CYP3a4-inh 0.683
CYP3a4-sub 0.641
Excretion
CL 13.445
T12 0.159
Toxicity
hERG 0.31
Ames 0.703
ROA 0.486
SkinSen 0.864
Carcinogencity 0.39
EI 0.461
Respiratory 0.879
NR-Aromatase 0.902
Antiviral Prediction
Antiviral Yes
Prediction 0.589705
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