15657-91-7 2-(9H-Carbazol-9-yl)ethyl methacrylate

Introduction

CAS No. :	15657-91-7	MDL No. :	MFCD00085236
Formula :	C18H17NO2	Boiling Point :	-
Linear Structure Formula :	CH3CCH2COOC2H4N(C6H4)2	InChI Key :	PCRXBGQWYLIHKQ-UHFFFAOYSA-N
M.W :	279.33	Pubchem ID :	1714882
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	13
Fraction Csp3 :	0.17
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	85.55
TPSA :	31.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.17
Log Po/w (XLOGP3) :	4.98
Log Po/w (WLOGP) :	3.91
Log Po/w (MLOGP) :	3.2
Log Po/w (SILICOS-IT) :	3.72
Consensus Log Po/w :	3.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.84
Solubility :	0.00406 mg/ml ; 0.0000145 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.37
Solubility :	0.00118 mg/ml ; 0.00000422 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.46
Solubility :	0.000962 mg/ml ; 0.00000344 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.21

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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