849067-97-6 (1H-Pyrrolo[2,3-b]pyridin-5-yl)methanol

Introduction

CAS No. :	849067-97-6	MDL No. :	MFCD08457786
Formula :	C8H8N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HECHZAPQJASYJL-UHFFFAOYSA-N
M.W :	148.16	Pubchem ID :	22832050
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	42.22
TPSA :	48.91 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) :	-6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.31
Log Po/w (XLOGP3) :	0.43
Log Po/w (WLOGP) :	0.9
Log Po/w (MLOGP) :	0.44
Log Po/w (SILICOS-IT) :	1.87
Consensus Log Po/w :	0.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.57
Solubility :	4.0 mg/ml ; 0.027 mol/l
Class :	Very soluble
Log S (Ali) :	-1.02
Solubility :	14.0 mg/ml ; 0.0945 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.72
Solubility :	0.282 mg/ml ; 0.00191 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.26

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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