(S)-Propane-1,2-diamine dihydrochloride

Introduction

CAS No. :	19777-66-3	MDL No. :	MFCD00050706
Formula :	C3H12Cl2N2	Boiling Point :	-
Linear Structure Formula :	C3H6(NH2)2·2HCl	InChI Key :	AEIAMRMQKCPGJR-QTNFYWBSSA-N
M.W :	147.05	Pubchem ID :	12217445
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
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 :	35.88
TPSA :	52.04 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 :	Yes
Log Kp (skin permeation) :	-6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.38
Log Po/w (WLOGP) :	0.9
Log Po/w (MLOGP) :	0.23
Log Po/w (SILICOS-IT) :	-1.02
Consensus Log Po/w :	0.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.93
Solubility :	17.5 mg/ml ; 0.119 mol/l
Class :	Very soluble
Log S (Ali) :	-1.04
Solubility :	13.5 mg/ml ; 0.0915 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.13
Solubility :	199.0 mg/ml ; 1.35 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.05

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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