2-(Adamantan-1-yl)-1H-pyrrole

Introduction

CAS No. :	912361-56-9	MDL No. :	MFCD24566535
Formula :	C14H19N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UFEYSLWXIVXTAH-UHFFFAOYSA-N
M.W :	201.31	Pubchem ID :	11974410
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.71
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.56
TPSA :	15.79 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.54
Log Po/w (XLOGP3) :	3.6
Log Po/w (WLOGP) :	3.48
Log Po/w (MLOGP) :	3.25
Log Po/w (SILICOS-IT) :	3.76
Consensus Log Po/w :	3.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.54
Solubility :	0.0585 mg/ml ; 0.000291 mol/l
Class :	Soluble
Log S (Ali) :	-3.62
Solubility :	0.0485 mg/ml ; 0.000241 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.68
Solubility :	0.0423 mg/ml ; 0.00021 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.16

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

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