2-(Adamantan-1-yl)-4-methyl-1H-pyrrole

Introduction

CAS No. :	1914148-52-9	MDL No. :	MFCD29477676
Formula :	C15H21N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SAAUJPCIJVBKHD-UHFFFAOYSA-N
M.W :	215.33	Pubchem ID :	118705098
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.73
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	67.53
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) :	-4.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.76
Log Po/w (XLOGP3) :	3.96
Log Po/w (WLOGP) :	3.79
Log Po/w (MLOGP) :	3.51
Log Po/w (SILICOS-IT) :	4.22
Consensus Log Po/w :	3.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.84
Solubility :	0.0315 mg/ml ; 0.000146 mol/l
Class :	Soluble
Log S (Ali) :	-3.99
Solubility :	0.0219 mg/ml ; 0.000102 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.07
Solubility :	0.0184 mg/ml ; 0.0000855 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.27

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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