5,6,7,8,9,10-Hexahydrocyclohepta[b]indole

Introduction

CAS No. :	2047-89-4	MDL No. :	MFCD00101340
Formula :	C13H15N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XZUJMYLNFZHNLP-UHFFFAOYSA-N
M.W :	185.26	Pubchem ID :	251955
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.38
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.54
TPSA :	15.79 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.25
Log Po/w (XLOGP3) :	3.82
Log Po/w (WLOGP) :	3.44
Log Po/w (MLOGP) :	3.04
Log Po/w (SILICOS-IT) :	4.2
Consensus Log Po/w :	3.35

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.87
Solubility :	0.0249 mg/ml ; 0.000135 mol/l
Class :	Soluble
Log S (Ali) :	-3.85
Solubility :	0.0264 mg/ml ; 0.000142 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.67
Solubility :	0.00394 mg/ml ; 0.0000213 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.12

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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