Chemoinformaics analysis of .alpha.-Longipinene


Molecular Weight 204.357 nRot 0
Heavy Atom Molecular Weight 180.165 nRig 13
Exact Molecular Weight 204.188 nRing 4
Solubility: LogS -6.283 nHRing 0
Solubility: LogP 5.652 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 39 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 2
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 41.053
nHD 0 BPOL 24.077
QED 0.513
Synth 5.2
Natural Product Likeliness 3.117
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.009
Pgp-sub 0
HIA 0.004
CACO-2 -4.469
MDCK 0.00000953
BBB 0.47
PPB 0.968661
VDSS 3.757
FU 0.0418403
CYP1A2-inh 0.295
CYP1A2-sub 0.63
CYP2c19-inh 0.335
CYP2c19-sub 0.913
CYP2c9-inh 0.377
CYP2c9-sub 0.78
CYP2d6-inh 0.048
CYP2d6-sub 0.707
CYP3a4-inh 0.259
CYP3a4-sub 0.271
CL 16.554
T12 0.048
hERG 0.015
Ames 0.017
ROA 0.443
SkinSen 0.186
Carcinogencity 0.059
EI 0.473
Respiratory 0.499
NR-Aromatase 0.018
Antiviral Yes
Prediction 0.913264