Chemoinformaics analysis of alpha-Campholene acetate


Molecular Weight 196.29 nRot 3
Heavy Atom Molecular Weight 176.13 nRig 6
Exact Molecular Weight 196.146 nRing 1
Solubility: LogS -3.834 nHRing 0
Solubility: LogP 3.709 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 34 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 34.9799
nHD 0 BPOL 22.6681
QED 0.512
Synth 3.271
Natural Product Likeliness 1.842
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.013
Pgp-sub 0
HIA 0.003
CACO-2 -4.399
MDCK 0.000024
BBB 0.907
PPB 0.820093
VDSS 1.497
FU 0.343609
CYP1A2-inh 0.767
CYP1A2-sub 0.127
CYP2c19-inh 0.39
CYP2c19-sub 0.805
CYP2c9-inh 0.15
CYP2c9-sub 0.61
CYP2d6-inh 0.018
CYP2d6-sub 0.398
CYP3a4-inh 0.058
CYP3a4-sub 0.273
CL 7.254
T12 0.214
hERG 0.004
Ames 0.003
ROA 0.009
SkinSen 0.548
Carcinogencity 0.296
EI 0.986
Respiratory 0.142
NR-Aromatase 0.008
Antiviral No
Prediction 0.542903