1,2,3,5,6,7-Hexahydro-s-indacen-4-amine

Introduction

CAS No. :	63089-56-5	MDL No. :	MFCD09840677
Formula :	C12H15N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WVCORPDIFAZDQV-UHFFFAOYSA-N
M.W :	173.25	Pubchem ID :	11252285
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.1
TPSA :	26.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.24
Log Po/w (XLOGP3) :	2.91
Log Po/w (WLOGP) :	2.25
Log Po/w (MLOGP) :	2.94
Log Po/w (SILICOS-IT) :	3.55
Consensus Log Po/w :	2.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.09
Solubility :	0.141 mg/ml ; 0.000815 mol/l
Class :	Soluble
Log S (Ali) :	-3.12
Solubility :	0.132 mg/ml ; 0.000763 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.69
Solubility :	0.035 mg/ml ; 0.000202 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.61

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

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