7H-Pyrrolo[2,3-d]pyrimidine-5-carbaldehyde

Introduction

CAS No. :	1060815-89-5	MDL No. :	MFCD13189361
Formula :	C7H5N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QMGYOQXVUMVWGT-UHFFFAOYSA-N
M.W :	147.13	Pubchem ID :	19064035
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	39.28
TPSA :	58.64 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.81
Log Po/w (XLOGP3) :	0.13
Log Po/w (WLOGP) :	0.77
Log Po/w (MLOGP) :	-0.42
Log Po/w (SILICOS-IT) :	1.68
Consensus Log Po/w :	0.59

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.37
Solubility :	6.22 mg/ml ; 0.0423 mol/l
Class :	Very soluble
Log S (Ali) :	-0.92
Solubility :	17.8 mg/ml ; 0.121 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.47
Solubility :	0.503 mg/ml ; 0.00342 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.13

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine