(3aR,4S,7aR)-Methyl 4-hydroxy-4-(m-tolylethynyl)octahydro-1H-indole-1-carboxylate

Introduction

CAS No. :	543906-09-8	MDL No. :	MFCD18633263
Formula :	C19H23NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZFPZEYHRWGMJCV-ZHALLVOQSA-N
M.W :	313.39	Pubchem ID :	9926832
Synonyms :	AFQ056	Chemical Name :	(3aR,4S,7aR)-Methyl 4-hydroxy-4-(m-tolylethynyl)octahydro-1H-indole-1-carboxylate

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.53
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	92.87
TPSA :	49.77 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.48
Log Po/w (XLOGP3) :	2.85
Log Po/w (WLOGP) :	2.42
Log Po/w (MLOGP) :	2.81
Log Po/w (SILICOS-IT) :	2.75
Consensus Log Po/w :	2.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.64
Solubility :	0.0719 mg/ml ; 0.000229 mol/l
Class :	Soluble
Log S (Ali) :	-3.55
Solubility :	0.0876 mg/ml ; 0.000279 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.43
Solubility :	0.116 mg/ml ; 0.000369 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.15

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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