(S)-2,3,4,9-Tetrahydro-1H-carbazol-3-amine

Introduction

CAS No. :	116650-34-1	MDL No. :	MFCD11519116
Formula :	C12H14N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UFRCIKMHUAOIAT-QMMMGPOBSA-N
M.W :	186.25	Pubchem ID :	52987728
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	58.44
TPSA :	41.81 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.64
Log Po/w (XLOGP3) :	1.86
Log Po/w (WLOGP) :	1.98
Log Po/w (MLOGP) :	1.84
Log Po/w (SILICOS-IT) :	2.78
Consensus Log Po/w :	2.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.64
Solubility :	0.424 mg/ml ; 0.00228 mol/l
Class :	Soluble
Log S (Ali) :	-2.36
Solubility :	0.814 mg/ml ; 0.00437 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.8
Solubility :	0.0292 mg/ml ; 0.000157 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.51

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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