(4aS,7aS)-Octahydro-1H-pyrrolo[3,4-b]pyridine

Introduction

CAS No. :	151213-40-0	MDL No. :	MFCD08458306
Formula :	C7H14N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KSCPLKVBWDOSAI-NKWVEPMBSA-N
M.W :	126.20	Pubchem ID :	10313138
Synonyms :		Chemical Name :	(4aS,7aS)-Octahydro-1H-pyrrolo[3,4-b]pyridine

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	44.97
TPSA :	24.06 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.69
Log Po/w (XLOGP3) :	-0.05
Log Po/w (WLOGP) :	-0.8
Log Po/w (MLOGP) :	0.57
Log Po/w (SILICOS-IT) :	1.08
Consensus Log Po/w :	0.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.59
Solubility :	32.4 mg/ml ; 0.256 mol/l
Class :	Very soluble
Log S (Ali) :	0.0
Solubility :	125.0 mg/ml ; 0.99 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.42
Solubility :	4.81 mg/ml ; 0.0381 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.16

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P210-P264-P280-P302+P352-P370+P378-P362+P364-P332+P313-P305+P351+P338+P310-P403+P235	UN#:	2735
Hazard Statements:	H315-H318-H227	Packing Group:	Ⅲ
GHS Pictogram:

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