Drug Information

Drug ID:  NPD4784
Drug Name:  Allylestrenol
Molecular Formula:  C21H32O
Canonical SMILES:  C=CC[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CCCC[C@H]12
Standard InCHI:  InChI=1S/C21H32O/c1-3-12-21(22)14-11-19-18-9-8-15-6-4-5-7-16(15)17(18)10-13-20(19,21)2/h3,6,16-19,22H,1,4-5,7-14H2,2H3/t16-,17+,18+,19-,20-,21-/m0/s1
Standard InCHIKey:  ATXHVCQZZJYMCF-XUDSTZEESA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  DrugBank

  Structural Similarity Between NPASS Natural Products and NPD4784

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.


  Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level Similarity Score Natural Product ID
High Similarity 0.9559 NPC475728
High Similarity 0.8919 NPC477522
High Similarity 0.8904 NPC113733
High Similarity 0.8784 NPC155986
High Similarity 0.8784 NPC318495
High Similarity 0.8784 NPC198968
High Similarity 0.8767 NPC22105
High Similarity 0.8767 NPC304309
High Similarity 0.8767 NPC28657
High Similarity 0.8767 NPC285893
High Similarity 0.8767 NPC230301
High Similarity 0.8767 NPC288035
High Similarity 0.8767 NPC136188
High Similarity 0.8767 NPC162742
High Similarity 0.8767 NPC134847
High Similarity 0.8684 NPC209944
High Similarity 0.8684 NPC164840
High Similarity 0.8684 NPC26117
High Similarity 0.8684 NPC241290
High Similarity 0.8667 NPC477514
High Similarity 0.8667 NPC76931
High Similarity 0.8667 NPC18603
High Similarity 0.8667 NPC307965
High Similarity 0.8649 NPC134330
High Similarity 0.8649 NPC300324
High Similarity 0.8649 NPC96319
High Similarity 0.8649 NPC321016
High Similarity 0.8649 NPC129165
High Similarity 0.8649 NPC107059
High Similarity 0.8649 NPC321381
High Similarity 0.8649 NPC240604
High Similarity 0.8571 NPC264245
High Similarity 0.8571 NPC47761
High Similarity 0.8553 NPC1319
High Similarity 0.8553 NPC328714
High Similarity 0.8533 NPC34019
High Similarity 0.8514 NPC257347
High Similarity 0.8514 NPC471723
High Similarity 0.8514 NPC141071
High Similarity 0.8514 NPC471468
Intermediate Similarity 0.8462 NPC1272
Intermediate Similarity 0.8462 NPC49964
Intermediate Similarity 0.8462 NPC470614
Intermediate Similarity 0.8451 NPC160209
Intermediate Similarity 0.8442 NPC234193
Intermediate Similarity 0.8429 NPC279434
Intermediate Similarity 0.8421 NPC474216
Intermediate Similarity 0.8421 NPC87604
Intermediate Similarity 0.8421 NPC473943
Intermediate Similarity 0.84 NPC470362
Intermediate Similarity 0.84 NPC244488
Intermediate Similarity 0.84 NPC247325
Intermediate Similarity 0.84 NPC189883
Intermediate Similarity 0.8375 NPC318390
Intermediate Similarity 0.8375 NPC474349
Intermediate Similarity 0.8375 NPC474189
Intermediate Similarity 0.8354 NPC477852
Intermediate Similarity 0.8312 NPC109546
Intermediate Similarity 0.8312 NPC81306
Intermediate Similarity 0.8312 NPC84694
Intermediate Similarity 0.8312 NPC47982
Intermediate Similarity 0.8312 NPC143182
Intermediate Similarity 0.8312 NPC28862
Intermediate Similarity 0.831 NPC197805
Intermediate Similarity 0.8272 NPC293287
Intermediate Similarity 0.8272 NPC152808
Intermediate Similarity 0.825 NPC205845
Intermediate Similarity 0.825 NPC124172
Intermediate Similarity 0.825 NPC209802
Intermediate Similarity 0.8243 NPC471799
Intermediate Similarity 0.8243 NPC474140
Intermediate Similarity 0.8235 NPC135648
Intermediate Similarity 0.8235 NPC323153
Intermediate Similarity 0.8235 NPC252809
Intermediate Similarity 0.8228 NPC193347
Intermediate Similarity 0.8228 NPC201852
Intermediate Similarity 0.8228 NPC50964
Intermediate Similarity 0.8219 NPC145498
Intermediate Similarity 0.8194 NPC94192
Intermediate Similarity 0.8182 NPC275910
Intermediate Similarity 0.8182 NPC285761
Intermediate Similarity 0.8169 NPC286669
Intermediate Similarity 0.8169 NPC222366
Intermediate Similarity 0.8169 NPC476039
Intermediate Similarity 0.8158 NPC46160
Intermediate Similarity 0.8158 NPC202642
Intermediate Similarity 0.8158 NPC237460
Intermediate Similarity 0.8148 NPC157257
Intermediate Similarity 0.8148 NPC274448
Intermediate Similarity 0.8133 NPC329090
Intermediate Similarity 0.8133 NPC471797
Intermediate Similarity 0.8133 NPC27395
Intermediate Similarity 0.8125 NPC477818
Intermediate Similarity 0.8125 NPC475789
Intermediate Similarity 0.8125 NPC474634
Intermediate Similarity 0.8108 NPC242001
Intermediate Similarity 0.8101 NPC6434
Intermediate Similarity 0.8101 NPC474683
Intermediate Similarity 0.8101 NPC474752
Intermediate Similarity 0.8101 NPC474731
Intermediate Similarity 0.8101 NPC23852
Intermediate Similarity 0.8101 NPC209620
Intermediate Similarity 0.8101 NPC82986
Intermediate Similarity 0.8101 NPC474759
Intermediate Similarity 0.8101 NPC470383
Intermediate Similarity 0.8101 NPC474531
Intermediate Similarity 0.8101 NPC7505
Intermediate Similarity 0.8088 NPC5698
Intermediate Similarity 0.8082 NPC476431
Intermediate Similarity 0.8077 NPC215843
Intermediate Similarity 0.8077 NPC30986
Intermediate Similarity 0.8077 NPC209430
Intermediate Similarity 0.8077 NPC80530
Intermediate Similarity 0.8077 NPC273410
Intermediate Similarity 0.8052 NPC214570
Intermediate Similarity 0.8052 NPC475025
Intermediate Similarity 0.8052 NPC475027
Intermediate Similarity 0.8049 NPC24277
Intermediate Similarity 0.8049 NPC261266
Intermediate Similarity 0.8026 NPC322353
Intermediate Similarity 0.8026 NPC118508
Intermediate Similarity 0.8026 NPC328104
Intermediate Similarity 0.8026 NPC319090
Intermediate Similarity 0.8026 NPC121744
Intermediate Similarity 0.8025 NPC33913
Intermediate Similarity 0.8025 NPC475798
Intermediate Similarity 0.8025 NPC144258
Intermediate Similarity 0.8025 NPC472480
Intermediate Similarity 0.8025 NPC470077
Intermediate Similarity 0.8025 NPC82902
Intermediate Similarity 0.8025 NPC238485
Intermediate Similarity 0.8025 NPC127606
Intermediate Similarity 0.8 NPC189972
Intermediate Similarity 0.8 NPC296701
Intermediate Similarity 0.8 NPC182717
Intermediate Similarity 0.8 NPC5985
Intermediate Similarity 0.8 NPC218616
Intermediate Similarity 0.8 NPC30166
Intermediate Similarity 0.8 NPC474480
Intermediate Similarity 0.8 NPC20853
Intermediate Similarity 0.8 NPC87489
Intermediate Similarity 0.8 NPC101462
Intermediate Similarity 0.7976 NPC76879
Intermediate Similarity 0.7976 NPC2983
Intermediate Similarity 0.7975 NPC322313
Intermediate Similarity 0.7975 NPC13554
Intermediate Similarity 0.7975 NPC236237
Intermediate Similarity 0.7975 NPC236112
Intermediate Similarity 0.7975 NPC102253
Intermediate Similarity 0.7973 NPC49422
Intermediate Similarity 0.7973 NPC9161
Intermediate Similarity 0.7952 NPC149224
Intermediate Similarity 0.7949 NPC186191
Intermediate Similarity 0.7949 NPC85346
Intermediate Similarity 0.7949 NPC6978
Intermediate Similarity 0.7949 NPC205455
Intermediate Similarity 0.7949 NPC244385
Intermediate Similarity 0.7949 NPC167037
Intermediate Similarity 0.7949 NPC138621
Intermediate Similarity 0.7949 NPC302041
Intermediate Similarity 0.7949 NPC65897
Intermediate Similarity 0.7945 NPC32055
Intermediate Similarity 0.7945 NPC208999
Intermediate Similarity 0.7927 NPC474218
Intermediate Similarity 0.7922 NPC315261
Intermediate Similarity 0.7922 NPC474231
Intermediate Similarity 0.7922 NPC73875
Intermediate Similarity 0.7901 NPC317458
Intermediate Similarity 0.7901 NPC141941
Intermediate Similarity 0.7901 NPC193870
Intermediate Similarity 0.7901 NPC110778
Intermediate Similarity 0.7901 NPC470384
Intermediate Similarity 0.7895 NPC469533
Intermediate Similarity 0.7895 NPC469593
Intermediate Similarity 0.7895 NPC477138
Intermediate Similarity 0.7895 NPC469534
Intermediate Similarity 0.7895 NPC243342
Intermediate Similarity 0.7882 NPC320026
Intermediate Similarity 0.7875 NPC70927
Intermediate Similarity 0.7875 NPC147066
Intermediate Similarity 0.7867 NPC164045
Intermediate Similarity 0.7857 NPC328313
Intermediate Similarity 0.7857 NPC41160
Intermediate Similarity 0.7857 NPC470542
Intermediate Similarity 0.7838 NPC167272
Intermediate Similarity 0.7838 NPC269877
Intermediate Similarity 0.7831 NPC6605
Intermediate Similarity 0.7831 NPC469994
Intermediate Similarity 0.7831 NPC94462
Intermediate Similarity 0.7831 NPC6391
Intermediate Similarity 0.7831 NPC201273
Intermediate Similarity 0.7821 NPC91594
Intermediate Similarity 0.7821 NPC471798
Intermediate Similarity 0.7821 NPC474230
Intermediate Similarity 0.7805 NPC59453
Intermediate Similarity 0.7805 NPC221758
Intermediate Similarity 0.7805 NPC231310
Intermediate Similarity 0.7805 NPC474047
Intermediate Similarity 0.7805 NPC472265
Intermediate Similarity 0.7805 NPC474493

Drug Structure

External Identifiers

TTD   DPR000085
DrugBank   DB01431
ChEMBL   CHEMBL3185133
IUPHAR/BPS  
PharmaGKB   PA164745307
KEGG Drug   D01374
PubChem CID   235905
ChEBI   31189
CAS Number  432-60-0

Drug Properties

Molecular Weight  300.25
ALogP  1.2587
MLogP  3.66
XLogP  6.293
HDA  1
HBD  1
Rotatable Bonds  4
TPSA  20.23
RO5 Violation  1