760919-39-9 2,3-Dihydro-1H-pyrrolo[2,3-c]pyridine

Introduction

CAS No. :	760919-39-9	MDL No. :	MFCD09907942
Formula :	C7H8N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JIEZEWWXWYGFRD-UHFFFAOYSA-N
M.W :	120.15	Pubchem ID :	18365378
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	39.33
TPSA :	24.92 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.26
Log Po/w (XLOGP3) :	0.87
Log Po/w (WLOGP) :	0.48
Log Po/w (MLOGP) :	0.49
Log Po/w (SILICOS-IT) :	1.79
Consensus Log Po/w :	0.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.63
Solubility :	2.84 mg/ml ; 0.0236 mol/l
Class :	Very soluble
Log S (Ali) :	-0.98
Solubility :	12.7 mg/ml ; 0.105 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.58
Solubility :	0.317 mg/ml ; 0.00264 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.58

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

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