Isopropyl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate

Introduction

CAS No. :	629664-81-9	MDL No. :
Formula :	C25H24F2N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	INASOKQDNHHMRE-UHFFFAOYSA-N
M.W :	438.47	Pubchem ID :	10026128
Synonyms :		Chemical Name :	Isopropyl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.28
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	122.5
TPSA :	62.4 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.74
Log Po/w (XLOGP3) :	5.08
Log Po/w (WLOGP) :	5.63
Log Po/w (MLOGP) :	4.1
Log Po/w (SILICOS-IT) :	5.64
Consensus Log Po/w :	4.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.78
Solubility :	0.000735 mg/ml ; 0.00000168 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.13
Solubility :	0.000323 mg/ml ; 0.000000736 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.67
Solubility :	0.00000946 mg/ml ; 0.0000000216 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.88

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

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