tert-Butyl 1H-pyrrolo[3,2-c]pyridine-1-carboxylate

Introduction

CAS No. :	148760-75-2	MDL No. :	MFCD11976180
Formula :	C12H14N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PKYJYPDHSCLTJO-UHFFFAOYSA-N
M.W :	218.25	Pubchem ID :	20042876
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	61.93
TPSA :	44.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.49
Log Po/w (XLOGP3) :	2.2
Log Po/w (WLOGP) :	2.82
Log Po/w (MLOGP) :	1.51
Log Po/w (SILICOS-IT) :	1.51
Consensus Log Po/w :	2.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.8
Solubility :	0.348 mg/ml ; 0.00159 mol/l
Class :	Soluble
Log S (Ali) :	-2.76
Solubility :	0.379 mg/ml ; 0.00174 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.99
Solubility :	0.222 mg/ml ; 0.00102 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.94

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
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