(trans-4-Methylpyrrolidin-3-yl)methanol

Introduction

CAS No. :	945723-36-4	MDL No. :	MFCD10001415
Formula :	C6H13NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YOUDCFZQKXTNCC-NTSWFWBYSA-N
M.W :	115.17	Pubchem ID :	46835700
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	36.72
TPSA :	32.26 Ų

Pharmacokinetics

GI absorption :	High
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) :	-7.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.56
Log Po/w (XLOGP3) :	-0.06
Log Po/w (WLOGP) :	-0.55
Log Po/w (MLOGP) :	0.21
Log Po/w (SILICOS-IT) :	0.67
Consensus Log Po/w :	0.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.45
Solubility :	40.8 mg/ml ; 0.355 mol/l
Class :	Very soluble
Log S (Ali) :	-0.17
Solubility :	78.5 mg/ml ; 0.682 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.74
Solubility :	20.9 mg/ml ; 0.182 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.88

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

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