(3S,4aS,8aS)-N-(tert-Butyl)decahydroisoquinoline-3-carboxamide

Introduction

CAS No. :	136465-81-1	MDL No. :	MFCD01313226
Formula :	C14H26N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UPZBXVBPICTBDP-TUAOUCFPSA-N
M.W :	238.37	Pubchem ID :	454736
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.93
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	74.94
TPSA :	41.13 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.68
Log Po/w (XLOGP3) :	2.56
Log Po/w (WLOGP) :	1.69
Log Po/w (MLOGP) :	2.01
Log Po/w (SILICOS-IT) :	1.96
Consensus Log Po/w :	2.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.73
Solubility :	0.441 mg/ml ; 0.00185 mol/l
Class :	Soluble
Log S (Ali) :	-3.07
Solubility :	0.202 mg/ml ; 0.000848 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.96
Solubility :	0.264 mg/ml ; 0.00111 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.99

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P273-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H319-H412	Packing Group:	N/A
GHS Pictogram:

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