5H-Benzofuro[3,2-c]carbazole

Introduction

CAS No. :	1199616-66-4	MDL No. :	MFCD28129442
Formula :	C18H11NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XYZGAMBQUKTSIJ-UHFFFAOYSA-N
M.W :	257.29	Pubchem ID :	66585341
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	20
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	83.08
TPSA :	28.93 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.52
Log Po/w (XLOGP3) :	5.13
Log Po/w (WLOGP) :	5.22
Log Po/w (MLOGP) :	3.63
Log Po/w (SILICOS-IT) :	4.99
Consensus Log Po/w :	4.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.41
Solubility :	0.00101 mg/ml ; 0.00000392 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.48
Solubility :	0.000848 mg/ml ; 0.0000033 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.53
Solubility :	0.00000763 mg/ml ; 0.0000000296 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.62

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

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