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

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Chemoinformaics analysis of Crotanecine


Physiochemical Properties
Molecular Weight 171.196 nRot 1
Heavy Atom Molecular Weight 158.092 nRig 30
Exact Molecular Weight 171.09 nRing 2
Solubility: LogS -3.369 nHRing 2
Solubility: LogP 2.2 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 25 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 13 No. of Saturated Hetero Cycles 1
No. of Carbon atom 8 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 4 APOL 25.5343
nHD 3 BPOL 14.7517
Medicinal Chemistry Properties
QED 0.182
Synth 4.153
Natural Product Likeliness 1.597
NR-PPAR-gamma 0.96
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.003
Pgp-sub 0.142
HIA 0.91
CACO-2 -6.189
Distribution
MDCK 0.00000437
BBB 0.01
PPB 0.978617
VDSS 0.588
Metabolism
FU 0.031618
CYP1A2-inh 0.032
CYP1A2-sub 0.027
CYP2c19-inh 0.017
CYP2c19-sub 0.057
CYP2c9-inh 0.118
CYP2c9-sub 0.769
CYP2d6-inh 0.063
CYP2d6-sub 0.203
CYP3a4-inh 0.038
CYP3a4-sub 0.062
Excretion
CL 3.092
T12 0.629
Toxicity
hERG 0.027
Ames 0.773
ROA 0.423
SkinSen 0.273
Carcinogencity 0.071
EI 0.011
Respiratory 0.017
NR-Aromatase 0.963
Antiviral Prediction
Antiviral No
Prediction 0.930837
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