3-Cyclopropylpyrrolidine

Introduction

CAS No. :	1250004-31-9	MDL No. :	MFCD16707058
Formula :	C7H13N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DIPYDHCEOYPCTC-UHFFFAOYSA-N
M.W :	111.19	Pubchem ID :	53715280
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.25
TPSA :	12.03 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) :	-6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.98
Log Po/w (XLOGP3) :	1.3
Log Po/w (WLOGP) :	0.56
Log Po/w (MLOGP) :	1.49
Log Po/w (SILICOS-IT) :	2.02
Consensus Log Po/w :	1.47

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.28
Solubility :	5.8 mg/ml ; 0.0522 mol/l
Class :	Very soluble
Log S (Ali) :	-1.15
Solubility :	7.82 mg/ml ; 0.0703 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.35
Solubility :	4.99 mg/ml ; 0.0449 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.38

Signal Word:	Danger	Class:	3,8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	2924
Hazard Statements:	H225-H314	Packing Group:	Ⅲ
GHS Pictogram:

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