N-Ethyl-3-carbazolecarboxaldehyde

Introduction

CAS No. :	7570-45-8	MDL No. :	MFCD00004963
Formula :	C15H13NO	Boiling Point :	No data available
Linear Structure Formula :	C6H4N(C2H5)C6H3(CHO)	InChI Key :	QGJXVBICNCIWEL-UHFFFAOYSA-N
M.W :	223.27	Pubchem ID :	82055
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	13
Fraction Csp3 :	0.13
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	70.9
TPSA :	22.0 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.27
Log Po/w (XLOGP3) :	3.95
Log Po/w (WLOGP) :	3.63
Log Po/w (MLOGP) :	2.62
Log Po/w (SILICOS-IT) :	3.51
Consensus Log Po/w :	3.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.15
Solubility :	0.0159 mg/ml ; 0.0000713 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.11
Solubility :	0.0172 mg/ml ; 0.0000772 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.88
Solubility :	0.00293 mg/ml ; 0.0000131 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.34

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H302-H319	Packing Group:
GHS Pictogram:

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