Drug Information

Drug ID:  NPD786
Drug Name:  Alpha-ethyltryptamine
Molecular Formula:  C12H16N2
Canonical SMILES:  CCC(Cc1c[nH]c2c1cccc2)N
Standard InCHI:  "InChI=1S/C12H16N2/c1-2-10(13)7-9-8-14-12-6-4-3-5-11(9)12/h3-6,8,10,14H,2,7,13H2,1H3"
Standard InCHIKey:  ZXUMUPVQYAFTLF-UHFFFAOYSA-N
Max Developmental Stage:  Pre-clinical
Max Developmental Stage Source:  DrugBank

  Structural Similarity Between NPASS Natural Products and NPD786

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.


  Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level Similarity Score Natural Product ID
Remote Similarity 0.6923 NPC576867
Remote Similarity 0.6829 NPC96102
Remote Similarity 0.6829 NPC603756
Remote Similarity 0.6739 NPC326010
Remote Similarity 0.65 NPC545095
Remote Similarity 0.65 NPC601214
Remote Similarity 0.6279 NPC230869
Remote Similarity 0.6279 NPC607171
Remote Similarity 0.62 NPC480316
Remote Similarity 0.6136 NPC29886
Remote Similarity 0.6087 NPC216077
Remote Similarity 0.6 NPC84911
Remote Similarity 0.5909 NPC319513
Remote Similarity 0.5909 NPC279081
Remote Similarity 0.5909 NPC126427
Remote Similarity 0.5882 NPC546215
Remote Similarity 0.587 NPC73767
Remote Similarity 0.587 NPC599801
Remote Similarity 0.58 NPC480318
Remote Similarity 0.5778 NPC247726
Remote Similarity 0.5778 NPC497286
Remote Similarity 0.5745 NPC540868
Remote Similarity 0.5741 NPC609408
Remote Similarity 0.5714 NPC232522
Remote Similarity 0.5714 NPC511270
Remote Similarity 0.5686 NPC609424
Remote Similarity 0.5652 NPC110223
Remote Similarity 0.5625 NPC559598
Remote Similarity 0.56 NPC149155
Remote Similarity 0.56 NPC203468
Remote Similarity 0.56 NPC110500
Remote Similarity 0.56 NPC605775
Remote Similarity 0.56 NPC611955
Remote Similarity 0.5581 NPC105127
Remote Similarity 0.5532 NPC15746
Remote Similarity 0.5532 NPC526104
Remote Similarity 0.551 NPC307113
Remote Similarity 0.551 NPC543409
Remote Similarity 0.549 NPC505123
Remote Similarity 0.549 NPC551240
Remote Similarity 0.5472 NPC583033
Remote Similarity 0.5417 NPC611255
Remote Similarity 0.5417 NPC534343
Remote Similarity 0.5417 NPC585916
Remote Similarity 0.5417 NPC605863
Remote Similarity 0.54 NPC519818
Remote Similarity 0.54 NPC600736
Remote Similarity 0.537 NPC469780
Remote Similarity 0.537 NPC469761
Remote Similarity 0.537 NPC469783
Remote Similarity 0.537 NPC469766
Remote Similarity 0.537 NPC469779
Remote Similarity 0.537 NPC469768
Remote Similarity 0.537 NPC469784
Remote Similarity 0.5306 NPC316514
Remote Similarity 0.5306 NPC546806
Remote Similarity 0.5294 NPC190296
Remote Similarity 0.5294 NPC580966
Remote Similarity 0.5294 NPC605329
Remote Similarity 0.5294 NPC605921
Remote Similarity 0.5283 NPC200214
Remote Similarity 0.5283 NPC49778
Remote Similarity 0.5283 NPC536144
Remote Similarity 0.5283 NPC548359
Remote Similarity 0.5283 NPC583517
Remote Similarity 0.5283 NPC608269
Remote Similarity 0.5254 NPC321708
Remote Similarity 0.5246 NPC65785
Remote Similarity 0.5246 NPC593384
Remote Similarity 0.5227 NPC53947
Remote Similarity 0.5227 NPC65352
Remote Similarity 0.52 NPC78020
Remote Similarity 0.52 NPC325996
Remote Similarity 0.52 NPC515922
Remote Similarity 0.52 NPC529103
Remote Similarity 0.52 NPC609257
Remote Similarity 0.5192 NPC480551
Remote Similarity 0.5192 NPC505522
Remote Similarity 0.5185 NPC282231
Remote Similarity 0.5185 NPC480550
Remote Similarity 0.5185 NPC571445
Remote Similarity 0.5172 NPC517960
Remote Similarity 0.5172 NPC602969
Remote Similarity 0.5161 NPC49545
Remote Similarity 0.5161 NPC185654
Remote Similarity 0.5161 NPC585082
Remote Similarity 0.5106 NPC562182
Remote Similarity 0.5106 NPC604154
Remote Similarity 0.5098 NPC164540
Remote Similarity 0.5098 NPC315555
Remote Similarity 0.5098 NPC326816
Remote Similarity 0.5098 NPC55772
Remote Similarity 0.5098 NPC59269
Remote Similarity 0.5098 NPC323703
Remote Similarity 0.5098 NPC96195
Remote Similarity 0.5098 NPC607622
Remote Similarity 0.5094 NPC248041
Remote Similarity 0.5094 NPC126709
Remote Similarity 0.5094 NPC489095
Remote Similarity 0.5091 NPC553095
Remote Similarity 0.5091 NPC590362
Remote Similarity 0.5079 NPC557614

Drug Structure

External Identifiers

TTD  
DrugBank   DB01546
ChEMBL   CHEMBL1619758
IUPHAR/BPS  
PharmaGKB  
KEGG Drug   D04092
PubChem CID   0
ChEBI   134838
CAS Number  2235-90-7

Drug Properties

Molecular Weight  188.13
ALogP  -1.395
MLogP  2.56
XLogP  2.539
HDA  2
HBD  2
Rotatable Bonds  5
TPSA  41.81
RO5 Violation  0