6,7-Dihydro-5H-cyclopenta[b]pyridin-7-ol

Introduction

CAS No. :	41598-71-4	MDL No. :	MFCD07778342
Formula :	C8H9NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XLPDFBUFTAWCIB-UHFFFAOYSA-N
M.W :	135.16	Pubchem ID :	13485286
Synonyms :		Chemical Name :	6,7-Dihydro-5H-cyclopenta[b]pyridin-7-ol

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.02
TPSA :	33.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.53
Log Po/w (XLOGP3) :	0.43
Log Po/w (WLOGP) :	0.74
Log Po/w (MLOGP) :	0.55
Log Po/w (SILICOS-IT) :	1.71
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) :	-1.39
Solubility :	5.47 mg/ml ; 0.0405 mol/l
Class :	Very soluble
Log S (Ali) :	-0.69
Solubility :	27.4 mg/ml ; 0.203 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.02
Solubility :	1.3 mg/ml ; 0.00962 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.25

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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