9-Ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5H-benzo[B]carbazole-3-carbonitrile,h

Introduction

CAS No. :	1256589-74-8	MDL No. :	MFCD27987893
Formula :	C30H35ClN4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GYABBVHSRIHYJR-UHFFFAOYSA-N
M.W :	519.08	Pubchem ID :	53239799
Synonyms :	CH5424802 Hydrochloride;RO5424802 Hydrochloride;RG-7853;RO5424802;AF802;AF-802 Hydrochloride	Chemical Name :	9-Ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5H-benzo[B]carbazole-3-carbonitrile,hydrochloride

Physicochemical Properties

Num. heavy atoms :	37
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.47
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	156.59
TPSA :	72.36 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	6.05
Log Po/w (WLOGP) :	4.81
Log Po/w (MLOGP) :	2.58
Log Po/w (SILICOS-IT) :	5.93
Consensus Log Po/w :	3.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.97
Solubility :	0.0000554 mg/ml ; 0.000000107 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.35
Solubility :	0.0000232 mg/ml ; 0.0000000448 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.4
Solubility :	0.00000206 mg/ml ; 0.000000004 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.45

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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